From 71e4d256d1ea2c533d92d667ae23376f67cb36fe Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Wed, 20 Aug 2025 16:36:24 +0900 Subject: [PATCH 01/37] Added Diels-Alder reactor template --- chython/reactor/reactions/_diels_alder.py | 100 ++++++++++++++++++++++ 1 file changed, 100 insertions(+) create mode 100644 chython/reactor/reactions/_diels_alder.py diff --git a/chython/reactor/reactions/_diels_alder.py b/chython/reactor/reactions/_diels_alder.py new file mode 100644 index 00000000..05779ecb --- /dev/null +++ b/chython/reactor/reactions/_diels_alder.py @@ -0,0 +1,100 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + +template = { + 'name' : 'Diels Alder Reaction', + 'description': 'Conjugated diene and a dienophile react to form the cyclohexene ring', + 'templates' : [ + #Alkene Template + { + 'A': [ + #Reactant A Dienes + #C=C-C=C + '[C;D1;x0;z2:3]=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D1,D2;x0,x1;z2:6]', + #C=C-C(Het-atom)=C + '[C;D1;x0;z2:3]=[C;D2;x0;z2:4][C;D3;x1;z2:5]=[C;D1;x0;z2:6]', + #C=C-C(Alk)=C + '[C;D1;x0;z2:3]=[C;D2;x0;z2:4][C;D3;x0;z2:5]=[C;D1;x0;z2:6]', + #cyclopentadien + '[C;D2;x0;z2:3]1=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D2;x0;z2:6][C;z1;x0;M]1', + #Furon + '[C;D2,D3;x1;z2:3]1=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D2,D3;x1,x2;z2:6][O;D2;x0;z1;M]1', + #C=C(C)-C(C)=C + '[C;D1;x0;z2:3]=[C;D3;x0;z2:4][C;D3;x0;z2:5]=[C;D1;x0;z2:6]', + #Cyclohexa-1,3-diene,cyclohexa_1_3_dienol + '[C;D2,D3;x0,x1;z2:3]=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D2;x0;z2:6]', + #bicyclohexane 1,1 diene,#vinylcyclohexene + '[C;D2;x0;z2:3]=[C;D3;x0;z2:4][C;D2,D3;x0;z2:5]=[C;D1,D2;x0;z2:6]' + + ], + 'B': [ + #C=C + '[C;D1;x0;z2:1]=[C;D1;x0;z2:2]', + #C=C-COOH + '[C;D1;x0;z2:1]=[C;D2;x0;z2:2]', + #C-C=C-C + '[C;D2;x0;z2:1]=[C;D2;x0;z2:2]', + #Het-C=C-Het + '[C;D2;x1;z2:1]=[C;D2,D3;x1,x2;z2:2]' + ], + + 'product': '[A:1]1[A:2][A:3][A:4]=[A:5][A:6]1', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:2]', + 'B': '[A:3][A:6]' + } + }, + #Akyne Template + { + 'A': [ + #Reactant A Dienes + #C=C-C=C + '[C;D1;x0;z2:3]=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D1,D2;x0,x1;z2:6]', + #C=C-C(Het-atom)=C + '[C;D1;x0;z2:3]=[C;D2;x0;z2:4][C;D3;x1;z2:5]=[C;D1;x0;z2:6]', + #cyclopentadien + '[C;D2;x0;z2:3]1=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D2;x0;z2:6][C;z1;x0;M]1', + #Furon + '[C;D2,D3;x1;z2:3]1=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D2,D3;x1,x2;z2:6][O;D2;x0;z1;M]1', + #C=C(C)-C(C)=C + '[C;D1;x0;z2:3]=[C;D3;x0;z2:4][C;D3;x0;z2:5]=[C;D1;x0;z2:6]', + #Cyclohexa-1,3-diene,cyclohexa_1_3_dienol + '[C;D2,D3;x0,x1;z2:3]=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D2;x0;z2:6]', + #bicyclohexane 1,1 diene,#vinylcyclohexene + '[C;D2;x0;z2:3]=[C;D3;x0;z2:4][C;D2,D3;x0;z2:5]=[C;D1,D2;x0;z2:6]' + + ], + 'B': [ + #CC#CC, dinitril + '[C;D2;x0;z3:1]#[C;D2;x0;z3:2]' + ], + 'product': '[A:1]1=[A:2][A:3][A:4]=[A:5][A:6]1', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:2]', + 'B': '[A:3][A:6]' + } + } + ], + + 'alerts': [] +} \ No newline at end of file From 718c49899684e512a1b8b340c171d9860270bc23 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Wed, 20 Aug 2025 16:47:19 +0900 Subject: [PATCH 02/37] Deleted Diels-Alder template --- chython/reactor/reactions/_diels_alder.py | 100 ---------------------- 1 file changed, 100 deletions(-) delete mode 100644 chython/reactor/reactions/_diels_alder.py diff --git a/chython/reactor/reactions/_diels_alder.py b/chython/reactor/reactions/_diels_alder.py deleted file mode 100644 index 05779ecb..00000000 --- a/chython/reactor/reactions/_diels_alder.py +++ /dev/null @@ -1,100 +0,0 @@ -# -*- coding: utf-8 -*- -# -# Copyright 2022-2024 Ramil Nugmanov -# Copyright 2023 Timur Gimadiev -# Copyright 2025 Balasubramaniyan Sakthivel -# This file is part of chython. -# -# chython is free software; you can redistribute it and/or modify -# it under the terms of the GNU Lesser General Public License as published by -# the Free Software Foundation; either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public License -# along with this program; if not, see . -# - -template = { - 'name' : 'Diels Alder Reaction', - 'description': 'Conjugated diene and a dienophile react to form the cyclohexene ring', - 'templates' : [ - #Alkene Template - { - 'A': [ - #Reactant A Dienes - #C=C-C=C - '[C;D1;x0;z2:3]=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D1,D2;x0,x1;z2:6]', - #C=C-C(Het-atom)=C - '[C;D1;x0;z2:3]=[C;D2;x0;z2:4][C;D3;x1;z2:5]=[C;D1;x0;z2:6]', - #C=C-C(Alk)=C - '[C;D1;x0;z2:3]=[C;D2;x0;z2:4][C;D3;x0;z2:5]=[C;D1;x0;z2:6]', - #cyclopentadien - '[C;D2;x0;z2:3]1=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D2;x0;z2:6][C;z1;x0;M]1', - #Furon - '[C;D2,D3;x1;z2:3]1=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D2,D3;x1,x2;z2:6][O;D2;x0;z1;M]1', - #C=C(C)-C(C)=C - '[C;D1;x0;z2:3]=[C;D3;x0;z2:4][C;D3;x0;z2:5]=[C;D1;x0;z2:6]', - #Cyclohexa-1,3-diene,cyclohexa_1_3_dienol - '[C;D2,D3;x0,x1;z2:3]=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D2;x0;z2:6]', - #bicyclohexane 1,1 diene,#vinylcyclohexene - '[C;D2;x0;z2:3]=[C;D3;x0;z2:4][C;D2,D3;x0;z2:5]=[C;D1,D2;x0;z2:6]' - - ], - 'B': [ - #C=C - '[C;D1;x0;z2:1]=[C;D1;x0;z2:2]', - #C=C-COOH - '[C;D1;x0;z2:1]=[C;D2;x0;z2:2]', - #C-C=C-C - '[C;D2;x0;z2:1]=[C;D2;x0;z2:2]', - #Het-C=C-Het - '[C;D2;x1;z2:1]=[C;D2,D3;x1,x2;z2:2]' - ], - - 'product': '[A:1]1[A:2][A:3][A:4]=[A:5][A:6]1', - 'alerts': [], - 'ufe': { - 'A': '[A:1][A:2]', - 'B': '[A:3][A:6]' - } - }, - #Akyne Template - { - 'A': [ - #Reactant A Dienes - #C=C-C=C - '[C;D1;x0;z2:3]=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D1,D2;x0,x1;z2:6]', - #C=C-C(Het-atom)=C - '[C;D1;x0;z2:3]=[C;D2;x0;z2:4][C;D3;x1;z2:5]=[C;D1;x0;z2:6]', - #cyclopentadien - '[C;D2;x0;z2:3]1=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D2;x0;z2:6][C;z1;x0;M]1', - #Furon - '[C;D2,D3;x1;z2:3]1=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D2,D3;x1,x2;z2:6][O;D2;x0;z1;M]1', - #C=C(C)-C(C)=C - '[C;D1;x0;z2:3]=[C;D3;x0;z2:4][C;D3;x0;z2:5]=[C;D1;x0;z2:6]', - #Cyclohexa-1,3-diene,cyclohexa_1_3_dienol - '[C;D2,D3;x0,x1;z2:3]=[C;D2;x0;z2:4][C;D2;x0;z2:5]=[C;D2;x0;z2:6]', - #bicyclohexane 1,1 diene,#vinylcyclohexene - '[C;D2;x0;z2:3]=[C;D3;x0;z2:4][C;D2,D3;x0;z2:5]=[C;D1,D2;x0;z2:6]' - - ], - 'B': [ - #CC#CC, dinitril - '[C;D2;x0;z3:1]#[C;D2;x0;z3:2]' - ], - 'product': '[A:1]1=[A:2][A:3][A:4]=[A:5][A:6]1', - 'alerts': [], - 'ufe': { - 'A': '[A:1][A:2]', - 'B': '[A:3][A:6]' - } - } - ], - - 'alerts': [] -} \ No newline at end of file From 42be2b78c8090c7e8a8f33f5e37f31f383e5550f Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Thu, 21 Aug 2025 15:41:20 +0900 Subject: [PATCH 03/37] Added templates of several reactions --- chython/reactor/reactions/_DIBAL_reduction.py | 53 ++++++++ .../reactor/reactions/_aza_cope_mannich.py | 65 ++++++++++ chython/reactor/reactions/_diels_alder.py | 121 ++++++++++++++++++ chython/reactor/reactions/_evans_aldol.py | 48 +++++++ chython/reactor/reactions/_gilman.py | 45 +++++++ chython/reactor/reactions/_heck.py | 51 ++++++++ .../reactions/_horner_wadsworth_emmons.py | 47 +++++++ .../reactor/reactions/_nazarov_cyclization.py | 45 +++++++ 8 files changed, 475 insertions(+) create mode 100644 chython/reactor/reactions/_DIBAL_reduction.py create mode 100644 chython/reactor/reactions/_aza_cope_mannich.py create mode 100644 chython/reactor/reactions/_diels_alder.py create mode 100644 chython/reactor/reactions/_evans_aldol.py create mode 100644 chython/reactor/reactions/_gilman.py create mode 100644 chython/reactor/reactions/_heck.py create mode 100644 chython/reactor/reactions/_horner_wadsworth_emmons.py create mode 100644 chython/reactor/reactions/_nazarov_cyclization.py diff --git a/chython/reactor/reactions/_DIBAL_reduction.py b/chython/reactor/reactions/_DIBAL_reduction.py new file mode 100644 index 00000000..bc9c7035 --- /dev/null +++ b/chython/reactor/reactions/_DIBAL_reduction.py @@ -0,0 +1,53 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'DIBAL_Reduction', + 'description': 'Reducing esters and nitriles to aldehydes using DIBAL-H', + 'templates': [ + # Template 1: Ester and DIBAL-H to CHO + { + 'A': [ + #Ester + '[O;x0;z2;M]=[C;D3;x2;z2:1][O;D2;x0;z1:2]' + ], + 'product': '[A:1]', + 'alerts': [], + 'ufe': { + 'A': 2 + } + }, + # Template 2: Nitriles and DIBAL-H to CHO + { + 'A': [ + #Nitrile + '[N;D1;z3;x0:2]#[C;D2;x1;z3:1]' + ], + 'product': '[A:1]=[O]', + 'alerts': [], + 'ufe': { + 'A': 2 + } + }, + ], + 'alerts': [] +} \ No newline at end of file diff --git a/chython/reactor/reactions/_aza_cope_mannich.py b/chython/reactor/reactions/_aza_cope_mannich.py new file mode 100644 index 00000000..163d7d57 --- /dev/null +++ b/chython/reactor/reactions/_aza_cope_mannich.py @@ -0,0 +1,65 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Aza-Cope Mannich Reaction', + 'description': 'Sigmatropic rearrangement of an unsaturated iminium cation to complex cyclic molecules', + 'templates' : [ + #Three Aza-Cope Mannich Reaction + { + 'A': [ + #Alk#Alk-Alk-N + '[C;x0,x1;z2:1]=[C;x1;z2:2]([O;M])[C;x1;z1:3][N;z1:4][C;x1;z1;M][C;x0;z1;M][C;z3:5]#[C;z3:6]', + #Ar-N + '[C;z2:1]=[C;x1;z2:2]([O;M])[C;x1;z1:3][N;z1:4][C;x1;z1;M][C;a;M]:[C;a;M][C;z3:5]#[C;z3:6]', + #Alk#Alk-Alk-Alk-N + '[C;x0,x1;z2:1]=[C;x1;z2:2][C;x1;z1:3][N;z1:4][C;z1;M][C;z1;M][C;z1;M][C;z3:6]#[C;z3:5]' + ], + 'product': '[A:1]1=[A:2][A:3][A:6]([A:4])[A:5]1', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:6]' + } + }, + #Two Aza-Cope Mannich Reaction + { + 'A': [ + #Iminium + '[N;D2;x0;z1:1][C;x1;z1:2][C;x1;z1:3]([O:4])[C;D2;x0;z2:5]=[C;x0;z2:6]' + ], + 'B': [ + #Formaldehyde + '[O;z2;x0:7]=[C;D1;x1;z2:8]', + #Two acids + '[O;z1:7]-[C;x2;z1:8]-[O;z1:9]' + ], + 'product': '[A:1]1[A:2][A:5]([A:3]=[A:4])[A:6][A:8]1', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:6]', + 'B': '[A:7][A:9]' + } + } + ], + 'alerts': [] +} + diff --git a/chython/reactor/reactions/_diels_alder.py b/chython/reactor/reactions/_diels_alder.py new file mode 100644 index 00000000..4a0775ce --- /dev/null +++ b/chython/reactor/reactions/_diels_alder.py @@ -0,0 +1,121 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Diels Alder Reaction', + 'description': 'Conjugated diene and a dienophile reaction to form the cyclohexene ring', + 'templates': [ + #Alkene Template + { + 'A': [ + #Conjugated diene-EDG + #Conjugated diene-Hetero + '[C;D1,D2;x0;z2:1]=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x1;z2:4][O,N,Cl,Br,I;M]', + #Conjugated diene-Alk + '[C;D1,D2;x0;z2:1]=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;x0;z1,z2;M]', + #Conjugated diene-Ar + '[C;D1,D2;x0;z2:1]=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;a;M]', + #Conjugated diene C=O-Hetero + '[O;D1,D2;x0;z2:1]=[C;x1;z2:2][C;x0;z2:3]=[C;D2;x1;z2:4][O,N,Cl,Br,I;M]', + #Conjugated diene C=O-Alk + '[O;D1,D2;x0;z2:1]=[C;x1;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;x0;z1,z2;M]', + #Conjugated diene-Ar + '[O;D1,D2;x0;z2:1]=[C;x1;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;a;M]', + #Cyclopentadiene + '[C;D2;x0;z2:1]1=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;x0;z1;M]1' + + ], + 'B': [ + #Dienophile-EWG + #Dienophile-CHO + '[C;D1,D2;x0;z2:5]=[C;D2;x0,x1;z2:6][C;x1,x2;z2;M]=[O;M]', + #Dienophile-CO-Alk + '[C;D1,D2;x0;z2:5]=[C;D2;x0;z2:6][C;x1;z2;M]-[O;M]', + #Dienophile-CF3 + '[C;D1,D2;x0;z2:5]=[C;D2;x0;z2:6][C;x3;z2;M]-[F;M]', + #Dienophile-C#N + '[C;D1,D2;x0;z2:5]=[C;D2;x0;z2:6][C;x1;z3;M]#[N;M]', + #Dienophile-NO2 + '[C;D1,D2;x0;z2:5]=[C;D2;x1;z2:6][N+;D3;x2;M][O-;M]', + #Dienophile-SO3H + '[C;D1,D2;x0;z2:5]=[C;D2;x1;z2:6][S;D3;x3;M][O;M]' + ], + + 'product': '[A:1]1[A:5][A:6][A:4][A:3]=[A:2]1', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:2]', + 'B': '[A:3][A:6]' + } + + }, + #Alkyne Template + { + 'A': [ + #Conjugated diene-EDG + #Conjugated diene-Hetero + '[C;D1,D2;x0;z2:1]=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x1;z2:4][O,N,Cl,Br,I;M]', + #Conjugated diene-Alk + '[C;D1,D2;x0;z2:1]=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;x0;z1,z2;M]', + #Conjugated diene-Ar + '[C;D1,D2;x0;z2:1]=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;a;M]', + #Conjugated diene C=O-Hetero + '[O;D1,D2;x0;z2:1]=[C;x1;z2:2][C;x0;z2:3]=[C;D2;x1;z2:4][O,N,Cl,Br,I;M]', + #Conjugated diene C=O-Alk + '[O;D1,D2;x0;z2:1]=[C;x1;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;x0;z1,z2;M]', + #Conjugated diene-Ar + '[O;D1,D2;x0;z2:1]=[C;x1;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;a;M]', + #Cyclopentadiene + '[C;D2;x0;z2:1]1=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;x0;z1;M]1' + + ], + 'B': [ + #Dienophile#EWG + #Dienophile#CHO + '[C;D1,D2;x0;z3:5]#[C;D2;x0,x1;z3:6][C;x1,x2;z2;M]=[O;M]', + #Dienophile#CO-Alk + '[C;D1,D2;x0;z3:5]#[C;D2;x0;z3:6][C;x1;z2;M]-[O;M]', + #Dienophile#CO-Hetere + '[C;D1,D2;x0;z3:5]#[C;D2;x0;z3:6][C;x2;z2;M]=[O;M]', + #Dienophile#CF3 + '[C;D1,D2;x0;z3:5]#[C;D2;x0;z3:6][C;x3;z2;M]-[F;M]', + #Dienophile-C#N + '[C;D1,D2;x0;z3:5]#[C;D2;x0;z3:6][C;x1;z3;M]#[N;M]', + #Dienophile-NO2 + '[C;D1,D2;x0;z3:5]#[C;D2;x1;z3:6][N+;D3;x2;M][O-;M]', + #Dienophile-SO3H + '[C;D1,D2;x0;z3:5]#[C;D2;x1;z3:6][S;D3;x3;M][O;M]' + ], + + 'product': '[A:1]1[A:5]=[A:6][A:4][A:3]=[A:2]1', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:2]', + 'B': '[A:3][A:6]' + } + + } + + ], + + 'alerts': [] +} \ No newline at end of file diff --git a/chython/reactor/reactions/_evans_aldol.py b/chython/reactor/reactions/_evans_aldol.py new file mode 100644 index 00000000..8cbe09e5 --- /dev/null +++ b/chython/reactor/reactions/_evans_aldol.py @@ -0,0 +1,48 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Evans Aldol Reaction', + 'description': 'Aldehyde to aldol using chiral acyl oxazolidinone', + 'templates': [ + { + 'A': [ + #Ar-CHO + '[O;x0;z2:1]=[C;D2;x1;z2:2][C;a;M]', + #Alk-CHO + '[O;z2;x0:1]=[C;D2;x1;z2:2][C;z1;M]' + ], + 'B': [ + #Acylated oxazolidinones + '[C;D1,D2;x0;z1:3][C;x2;z2;M](=[O;M])[N;D3;x0;z1;M][C;x3;z2;M;r5]=[O,S;M]' + + ], + 'product':'[A:1][A:2]-[A:3]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B':'[A:3][At;M]' + } + }, + ], + 'alerts': [] +} \ No newline at end of file diff --git a/chython/reactor/reactions/_gilman.py b/chython/reactor/reactions/_gilman.py new file mode 100644 index 00000000..b8ceec30 --- /dev/null +++ b/chython/reactor/reactions/_gilman.py @@ -0,0 +1,45 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Gilman Reaction', + 'description': '1,4-additions of α,β-unsaturated ketones with Gilman reagents', + 'templates': [ + { + 'A': [ + #α,β-unsaturated ketones + '[O;x0;z2;M]=[C;x1;z2;M][C;D2;x0;z2:1]=[C;D2;x0;z2:2]' + ], + 'B':[ + #Gilman Reagent + '[C;x1;z1:3][Cu;D2;x0:4].[Li:5]' + ], + 'product': '[A:1][A:2]-[A:3]', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:2]', + 'B': '[A:3]' + } + } + ], + 'alerts' : [] +} \ No newline at end of file diff --git a/chython/reactor/reactions/_heck.py b/chython/reactor/reactions/_heck.py new file mode 100644 index 00000000..d1e16dfa --- /dev/null +++ b/chython/reactor/reactions/_heck.py @@ -0,0 +1,51 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Heck Reaction', + 'description': 'C-C coupling between aryl halides or vinyl halides and activated alkenes', + 'templates': [ + { + 'A': [ + #Hal-Ar + '[Cl,Br,I;D1:1]-[C;a:2]' + ], + 'B': [ + #C=C-Alk + '[C;D1;x0;z2:3]=[C;D2;x0;z2;M][C;x0;z1;M]', + #C=C-Ar + '[C;D1;x0;z2:3]=[C;D2;x0;z2;M][C;a;M]', + #C=C-Acid + '[C;D1;x0;z2:3]=[C;x0,x1;z2;M][C;x2;z2;M]', + #Olefines + '[C;D2;x0;z2:3]=[C;D3;x0;z2;M]' + ], + 'product': '[A:2]-[A:3]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': 3 + } + } + ], + 'alerts': [] +} \ No newline at end of file diff --git a/chython/reactor/reactions/_horner_wadsworth_emmons.py b/chython/reactor/reactions/_horner_wadsworth_emmons.py new file mode 100644 index 00000000..b1c3f920 --- /dev/null +++ b/chython/reactor/reactions/_horner_wadsworth_emmons.py @@ -0,0 +1,47 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Horner Wadsworth Emmons Reaction', + 'description': 'Olefin formation from aldehydes and phosphonates', + 'templates': [ + { + 'A': [ + #Ar-CHO + '[O;x0;z2:1]=[C;D2;x1;z2:2][C;a;M]', + #Alk-CHO + '[O;x0;z2:1]=[C;D2;x1;z2:2][C;z1;M]' + ], + 'B': [ + #Phosphonate + '[C;x1;z1:3][O:4][P:5](=O)([O:6][C;x1;z1:7])[C;D2,D3;z1;x1:8][C;z2;x2;M]' + ], + 'product': '[A:2]=[A:8]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B':'[A:3][A:4][A:5][A:6][A:7]' + } + } + ], + 'alerts' : [] +} \ No newline at end of file diff --git a/chython/reactor/reactions/_nazarov_cyclization.py b/chython/reactor/reactions/_nazarov_cyclization.py new file mode 100644 index 00000000..3b07884d --- /dev/null +++ b/chython/reactor/reactions/_nazarov_cyclization.py @@ -0,0 +1,45 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Nazarov Cyclization', + 'description': 'Formation of cyclopentenone from di-vinyl ketone', + 'templates': [ + { + 'A': [ + #Divinyl Ketone + '[C;x0,x1;z2:1]=[C;x0,x1;z2:2][C;x1;z2;M]([C;x0,x1;z2;M]=[C;x0,x1;z2:4])=[O;M]', + #Divinyl Dione + '[C;z2;x0,x1:1]=[C;z2;x0,x1:2][C;z2;x1;M]([C;z2;x0,x1;M]=[O;z2;x0:4])=[O;M]', + #Divinyl-Ar + '[C;z2;x0,x1:1]=[C;z2;x0,x1:2][C;z2;x1;M](=[O;M])[C;a;M]:[C;a:4]' + ], + 'product': '[A:4][A:1][A:2]', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:4]' + + } + }, + ], + 'alerts': [] +} \ No newline at end of file From 81904f87fefed299e4306d8d18611568b5e3d607 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Thu, 21 Aug 2025 15:53:59 +0900 Subject: [PATCH 04/37] Added imports for templates --- chython/reactor/reactions/__init__.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/chython/reactor/reactions/__init__.py b/chython/reactor/reactions/__init__.py index 78e2f9e9..2ae896a2 100644 --- a/chython/reactor/reactions/__init__.py +++ b/chython/reactor/reactions/__init__.py @@ -29,6 +29,12 @@ from ._sonogashira import template as songashira_template from ._sulfonamidation import template as sulfonamidation_template from ._suzuki_miyaura import template as suzuki_miyaura_template +from ._aza_cope_mannich import template as aza_cope_mannich_template +from ._DIBAL_reduction import template as DIBAL_reduction_template +from ._diels_alder import template as diels_alder_template +from ._evans_aldol import template as evans_aldo_template +from ._gilman import template as gilman_template +from ._heck import template as heck_template from ..reactor import Reactor, fix_mapping_overlap from ... import smarts, ReactionContainer, MoleculeContainer From 5222876cd3d91b01fd432e86a9d4ce90e2a16780 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Thu, 21 Aug 2025 15:57:48 +0900 Subject: [PATCH 05/37] two reaction added --- chython/reactor/reactions/__init__.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/chython/reactor/reactions/__init__.py b/chython/reactor/reactions/__init__.py index 2ae896a2..3554ed6e 100644 --- a/chython/reactor/reactions/__init__.py +++ b/chython/reactor/reactions/__init__.py @@ -35,6 +35,8 @@ from ._evans_aldol import template as evans_aldo_template from ._gilman import template as gilman_template from ._heck import template as heck_template +from ._horner_wadsworth_emmons import template as horner_wadsworth_emmons_template +from ._nazarov_cyclization import template as nazarov_cyclization_template from ..reactor import Reactor, fix_mapping_overlap from ... import smarts, ReactionContainer, MoleculeContainer From 1dfa90e3ab8e92a521cf1df85c2fed7ce0276b52 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Fri, 22 Aug 2025 13:40:35 +0900 Subject: [PATCH 06/37] multiple reactant new reaction templates added --- chython/reactor/reactions/_biginelli.py | 52 ++++++++++++++++ .../reactions/_bucherer\342\200\223bergs.py" | 50 ++++++++++++++++ .../_hantzsch_dihydropyridine_synthesis.py | 59 +++++++++++++++++++ chython/reactor/reactions/_swern_oxidation.py | 41 +++++++++++++ chython/reactor/reactions/_ugi.py | 56 ++++++++++++++++++ 5 files changed, 258 insertions(+) create mode 100644 chython/reactor/reactions/_biginelli.py create mode 100644 "chython/reactor/reactions/_bucherer\342\200\223bergs.py" create mode 100644 chython/reactor/reactions/_hantzsch_dihydropyridine_synthesis.py create mode 100644 chython/reactor/reactions/_swern_oxidation.py create mode 100644 chython/reactor/reactions/_ugi.py diff --git a/chython/reactor/reactions/_biginelli.py b/chython/reactor/reactions/_biginelli.py new file mode 100644 index 00000000..f156b96c --- /dev/null +++ b/chython/reactor/reactions/_biginelli.py @@ -0,0 +1,52 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Biginelli Reaction', + 'description': 'Reaction of aldehyde, thio urea, and acetoacetate to pyrimidines', + 'templates' : [ + { + 'A': [ + #Ar-CHO + '[O;z2;x0:1]=[C;D2;x1;z2:2][C;a;M]' + ], + 'B': [ + #Urea + '[N;D1;x0;z1:3][C;D3;x3;z2:4](=[O,S;M])[N;D1;x0;z1:5]', + ], + 'C': [ + #β-Dicarbonyl + '[O;z2;x0:6]=[C;D3;x1;z2:7][C;D2;x0;z1:8][C;D3;x2;z2;M](=[O;z2;x0;M])[O;D2;x0;M]', + #Cyclohexane-1,3-dione + '[O;x0;z2:6]=[C;D3;x1;z2:7][C;D2;x0;z1:8][C;D3;x1,x2;z2;r6;M]=[O;x0;z2;M]' + ], + 'product': '[A:2]1[A:3][A:4][A:5][A:7]=[A:8]1', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:2]', + 'B': '[A:3][A:4][A:5]', + 'C': '[A:6][A:7][A:8]' + } + } + ], + 'alerts': [] +} \ No newline at end of file diff --git "a/chython/reactor/reactions/_bucherer\342\200\223bergs.py" "b/chython/reactor/reactions/_bucherer\342\200\223bergs.py" new file mode 100644 index 00000000..e99e669c --- /dev/null +++ "b/chython/reactor/reactions/_bucherer\342\200\223bergs.py" @@ -0,0 +1,50 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Bucherer–Bergs Reaction', + 'description': 'Reaction between carbonyl, potassium cyanide and ammonium carbonate to form hydantoins', + 'templates': [ + { + 'A': [ + #O=CR2 + '[O;x0;z2:2]=[C;x1;z2:1]' + ], + 'B': [ + #KCN + '[N;D1:3]#[C-;D1:4].[K+:5]' + ], + 'C': [ + #(NH4)2CO3 + '[O-:6][C;x3;z2:7](=[O;M])[O-:8].[N+:9].[N+:10]' + ], + 'product': '[A:1]1[A:4](=[A:6])[A:3][A:7][A:9]1', + 'alerts': [], + 'ufe': { + 'A': 2, + 'B': 5, + 'C': '[A:8][A:10]' + } + } + ], + 'alerts': [] +} \ No newline at end of file diff --git a/chython/reactor/reactions/_hantzsch_dihydropyridine_synthesis.py b/chython/reactor/reactions/_hantzsch_dihydropyridine_synthesis.py new file mode 100644 index 00000000..6adc6173 --- /dev/null +++ b/chython/reactor/reactions/_hantzsch_dihydropyridine_synthesis.py @@ -0,0 +1,59 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Hantzsch Dihydropyridine Synthesis', + 'description': 'Condensation of aldehyde, two β-ketoesters and ammonium acetate to dihydropyridines', + 'templates': [ + { + 'A': [ + #Ar-CHO + '[O;z2;x0:1]=[C;D2;x1;z2:2][C;a;M]', + #Alk-CHO + '[O;z2;x0:1]=[C;D2;x1;z2:2][C;z1;M]' + ], + 'B': [ + #ß-ketoester + '[O;z2;x0:3]=[C;D3;x1;z2:4][C;D2;x0;z1:5][C;D3;x2;z2;M](=[O;z2;x0;M])[O;D2;x0;M]' + ], + 'C': [ + #ß-ketoester + '[O;z2;x0:6]=[C;D3;x1;z2:7][C;D2;x0;z1:8][C;D3;x2;z2;M](=[O;z2;x0;M])[O;D2;x0;M]' + ], + 'D': [ + # Ammonium Acetate + '[N+:9].[C;D1;x0;z1:10][C;D3;x2;z2:11]=[O:12]' + ], + + + 'product': '[A:2]1[A:5]=[A:4][A:9][A:7]=[A:8]1', + 'alerts': [], + 'ufe': { + 'A': '[A:1]', + 'B': '[A:3]', + 'C': '[A:6]', + 'D': '[A:10]' + } + } + ], + 'alerts': [] +} \ No newline at end of file diff --git a/chython/reactor/reactions/_swern_oxidation.py b/chython/reactor/reactions/_swern_oxidation.py new file mode 100644 index 00000000..d073a995 --- /dev/null +++ b/chython/reactor/reactions/_swern_oxidation.py @@ -0,0 +1,41 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Swern Oxidation', + 'description': 'Primary and secondary alcohol to aldehyde or ketones', + 'templates' : [ + { + 'A': [ + #Alcohol + '[O;D1;x0;z1:1][C;D2;D3;x1;z1:2]' + ], + 'product': '[A:1]=[A:2]', + 'alerts': [], + 'ufe': { + 'A': 1 + + } + }, + ], + 'alerts': [] +} \ No newline at end of file diff --git a/chython/reactor/reactions/_ugi.py b/chython/reactor/reactions/_ugi.py new file mode 100644 index 00000000..860441cc --- /dev/null +++ b/chython/reactor/reactions/_ugi.py @@ -0,0 +1,56 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Ugi Reaction', + 'description': 'Reaction of aldehyde, an amine, a carboxylic acid and an isocyanide to α-aminoacyl amide ', + 'templates': [ + { + 'A': [ + #C(=O)O + '[O;D1;x0;z1:2][C;x2;z2:1]=[O;M]' + ], + 'B': [ + #Alk-NH2 + '[N;D1;x0;z1:3][C;x1;z1;M]' + ], + 'C': [ + #R-CHO + '[O;x0;z2:4]=[C;D2;x1;z2:5][C;a;M]', + '[O;x0;z2:4]=[C;D2;x1;z2:5][C;x0;z1;M]' + ], + 'D': [ + #CN + '[C-;D1;x1;z3:6]#[N+;D2;x0;z3:7]' + ], + 'product': '[A:1][A:3][A:5][A:6](=[A:2])[A:7]', + 'alerts': [], + 'ufe': { + 'A': 2, + 'B': 3, + 'C': '[A:4][A:5]', + 'D': '[A:6][A:7]' + } + } + ], + 'alerts':[] +} \ No newline at end of file From 1051c2b3a358002fedede0792c0cb6ad76234cbb Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Fri, 22 Aug 2025 14:16:17 +0900 Subject: [PATCH 07/37] template names added --- chython/reactor/reactions/__init__.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/chython/reactor/reactions/__init__.py b/chython/reactor/reactions/__init__.py index 3554ed6e..d0e57701 100644 --- a/chython/reactor/reactions/__init__.py +++ b/chython/reactor/reactions/__init__.py @@ -32,7 +32,10 @@ from ._aza_cope_mannich import template as aza_cope_mannich_template from ._DIBAL_reduction import template as DIBAL_reduction_template from ._diels_alder import template as diels_alder_template -from ._evans_aldol import template as evans_aldo_template +from ._evans_aldol import template as evans_aldol_template +from ._biginelli import template as biginelli_template +from ._swern_oxidation import template as swern_oxidation_template +from ._ugi import template as ugi_template from ._gilman import template as gilman_template from ._heck import template as heck_template from ._horner_wadsworth_emmons import template as horner_wadsworth_emmons_template From 828860907bae84916ee5d33e501e0834216082b3 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Fri, 22 Aug 2025 14:26:37 +0900 Subject: [PATCH 08/37] Templates name adjusted --- .../reactor/reactions/_bucherer_bergs.py | 0 .../{_hantzsch_dihydropyridine_synthesis.py => _hantzsch.py} | 0 2 files changed, 0 insertions(+), 0 deletions(-) rename "chython/reactor/reactions/_bucherer\342\200\223bergs.py" => chython/reactor/reactions/_bucherer_bergs.py (100%) rename chython/reactor/reactions/{_hantzsch_dihydropyridine_synthesis.py => _hantzsch.py} (100%) diff --git "a/chython/reactor/reactions/_bucherer\342\200\223bergs.py" b/chython/reactor/reactions/_bucherer_bergs.py similarity index 100% rename from "chython/reactor/reactions/_bucherer\342\200\223bergs.py" rename to chython/reactor/reactions/_bucherer_bergs.py diff --git a/chython/reactor/reactions/_hantzsch_dihydropyridine_synthesis.py b/chython/reactor/reactions/_hantzsch.py similarity index 100% rename from chython/reactor/reactions/_hantzsch_dihydropyridine_synthesis.py rename to chython/reactor/reactions/_hantzsch.py From 7afcc535d619cd3730ddf69d497728890f95883f Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Fri, 22 Aug 2025 14:30:09 +0900 Subject: [PATCH 09/37] adjusted templates name added --- chython/reactor/reactions/__init__.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/chython/reactor/reactions/__init__.py b/chython/reactor/reactions/__init__.py index d0e57701..8c8ade81 100644 --- a/chython/reactor/reactions/__init__.py +++ b/chython/reactor/reactions/__init__.py @@ -36,6 +36,8 @@ from ._biginelli import template as biginelli_template from ._swern_oxidation import template as swern_oxidation_template from ._ugi import template as ugi_template +from ._bucherer_bergs import template as bucherer_bergs_template +from ._hantzsch import template as hantzsch_template from ._gilman import template as gilman_template from ._heck import template as heck_template from ._horner_wadsworth_emmons import template as horner_wadsworth_emmons_template From a20b4197fc4afeb69c6eeba6a978b3aef5edd016 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Sat, 23 Aug 2025 18:42:59 +0900 Subject: [PATCH 10/37] Aza cope mannich reaction updated --- chython/reactor/reactions/_aza_cope_mannich.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/chython/reactor/reactions/_aza_cope_mannich.py b/chython/reactor/reactions/_aza_cope_mannich.py index 163d7d57..01b1f876 100644 --- a/chython/reactor/reactions/_aza_cope_mannich.py +++ b/chython/reactor/reactions/_aza_cope_mannich.py @@ -30,11 +30,11 @@ #Alk#Alk-Alk-N '[C;x0,x1;z2:1]=[C;x1;z2:2]([O;M])[C;x1;z1:3][N;z1:4][C;x1;z1;M][C;x0;z1;M][C;z3:5]#[C;z3:6]', #Ar-N - '[C;z2:1]=[C;x1;z2:2]([O;M])[C;x1;z1:3][N;z1:4][C;x1;z1;M][C;a;M]:[C;a;M][C;z3:5]#[C;z3:6]', + '[C;x0,x1;z2:1]=[C;x1;z2:2]([O;M])[C;x1;z1:3][N;z1:4][C;x1;z1;M][C;a;M]:[C;a;M][C;z3:5]#[C;z3:6]', #Alk#Alk-Alk-Alk-N - '[C;x0,x1;z2:1]=[C;x1;z2:2][C;x1;z1:3][N;z1:4][C;z1;M][C;z1;M][C;z1;M][C;z3:6]#[C;z3:5]' + '[C;x0,x1;z2:1]=[C;x1;z2:2][C;x1;z1:3][N;z1:4][C;z1;M][C;z1;M][C;z1;M][C;z3:5]#[C;z3:6]' ], - 'product': '[A:1]1=[A:2][A:3][A:6]([A:4])[A:5]1', + 'product': '[A:1]1=[A:2][A:3][A:5]([A:4])[A:6]1', 'alerts': [], 'ufe': { 'A': '[A:1][A:6]' @@ -49,7 +49,7 @@ 'B': [ #Formaldehyde '[O;z2;x0:7]=[C;D1;x1;z2:8]', - #Two acids + #2,2-dimethoxypropane '[O;z1:7]-[C;x2;z1:8]-[O;z1:9]' ], 'product': '[A:1]1[A:2][A:5]([A:3]=[A:4])[A:6][A:8]1', @@ -62,4 +62,3 @@ ], 'alerts': [] } - From bec44fa5fe4449ce3996cf6d3284ab6bf9cc9d57 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Sat, 23 Aug 2025 19:05:20 +0900 Subject: [PATCH 11/37] Aza cope mannich reaction updated --- chython/reactor/reactions/_aza_cope_mannich.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/chython/reactor/reactions/_aza_cope_mannich.py b/chython/reactor/reactions/_aza_cope_mannich.py index 01b1f876..1a100713 100644 --- a/chython/reactor/reactions/_aza_cope_mannich.py +++ b/chython/reactor/reactions/_aza_cope_mannich.py @@ -32,7 +32,7 @@ #Ar-N '[C;x0,x1;z2:1]=[C;x1;z2:2]([O;M])[C;x1;z1:3][N;z1:4][C;x1;z1;M][C;a;M]:[C;a;M][C;z3:5]#[C;z3:6]', #Alk#Alk-Alk-Alk-N - '[C;x0,x1;z2:1]=[C;x1;z2:2][C;x1;z1:3][N;z1:4][C;z1;M][C;z1;M][C;z1;M][C;z3:5]#[C;z3:6]' + '[C;x0,x1;z2:1]=[C;x1;z2:2]([O;M])[C;x1;z1:3][N;z1:4][C;z1;M][C;z1;M][C;z1;M][C;z3:5]#[C;z3:6]' ], 'product': '[A:1]1=[A:2][A:3][A:5]([A:4])[A:6]1', 'alerts': [], From 2afcf8c74bdf666a4c6ae1d4bef34d91b50d3838 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Sat, 23 Aug 2025 19:06:07 +0900 Subject: [PATCH 12/37] Updated --- chython/files/libinchi/libinchi_arm64.dylib | Bin 0 -> 1221251 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 chython/files/libinchi/libinchi_arm64.dylib diff --git a/chython/files/libinchi/libinchi_arm64.dylib b/chython/files/libinchi/libinchi_arm64.dylib new file mode 100644 index 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zAhU;Ec_7;H6YQR5R{chLA^rN9d9F8YE76)gT{GM7iIg)KeD7QT!ZQECPAfb6VA@NB z9Id&|Cwn-d3MV#8Da=~(^&9B`L9Nvey3bpk(sbE`^I94yY(aVX(=MWJ!={naZEjC^ z*Iqa=e%3&n`tfkG8$Zti2KPXeLB~JlX{3kv#|k={#hKCYgb$n>XC#wDcgmxe`*yjt zyOk@mlc}2Bc17vS>E9y17zaeAms>!(pX1MRA(Voy})7Q}y<-Yn~<>sEQJE7|6*o;kgx z@u9nAH?`#cgt?&5xj%nygFyT(uOPY9Yz4{aQxsTaB<`}=E%_wtSO=D06;t$_6-|6u z7;ta>Z+{|v{_-99R|B}VC4}&GQOaA!vA(|8igt(!D!u#bFy66@YT=IxA~xqSt1{qh;?q;rno z6VmMH`nUYi7|+)15?3QGXmBXkhvZ%C)kc22|M6^x__)L(_hqVZ>#WdZ~Ir(F~$6^o6(Ds)x$cfS$vlNryU^g9|l?gdHB}zBASfXMsqAMSa9`p?OPRuNB zhBx&1q3_3}q9&*atiOgGqCn$FtB;E}O;Is?&PV)8xwdta^nl>!I?)7|vVsX-MttxV z{#Sh;hyNAd@&C7-Xf6vY);80$#Z zHJG2zySmC_B%kpn7C%UByf02B+fQuuKC&!?x%B<}LWbbiJgw*nu-^{va;3bk%psRf zd|6G=-G*e7_@XG02FZLYNtGljIiN+fA-nVTm_}?T1?4!WD}1jP@@DgCwtkPjR8Q%b zEesdVI_6L3>7#GaHgd3rZWdHgFmw$)>}>a!9Wa=Bzacm9c1PcfbL3~hls8L1QSip% zM`u)O1)HEBMuwvAEzRbQ9Divt%fKijKQc1)`SKRO3ibK3a8gGWj3y-Ph~V)1>9tH} z;?{kqlR6cw&U`6~s4ha$y;=eC{#1O)ajQ(Ny$=W7WA_3L`r)49J4Nz7on;M`D6nae zDCv26tR1Im7haQNznXPAz8P#oQ(g1yDD3F|>+l9k7X78~c%(&0Ml37e4JB4bZZ;$I z;VkV1l@rJ9ptybu8CZLkuFHxe?Q^@60sp4w9s;G9Fxmo))%}Q9Q*}q&8}1t`GGXH9 z)m98vd6-s8u^P+Rns*EsJnaHzr;-z*RHKF{=9;MM;d|*$)!u*G+Kcf>E9$mLI(V_% z5D Date: Thu, 11 Sep 2025 14:20:33 +0900 Subject: [PATCH 13/37] Diels alder updated --- chython/reactor/reactions/_diels_alder.py | 55 +++++++++++++---------- 1 file changed, 31 insertions(+), 24 deletions(-) diff --git a/chython/reactor/reactions/_diels_alder.py b/chython/reactor/reactions/_diels_alder.py index 4a0775ce..d315fe72 100644 --- a/chython/reactor/reactions/_diels_alder.py +++ b/chython/reactor/reactions/_diels_alder.py @@ -21,43 +21,48 @@ template = { - 'name': 'Diels Alder Reaction', + 'name' : 'Diels Alder Reaction', 'description': 'Conjugated diene and a dienophile reaction to form the cyclohexene ring', 'templates': [ #Alkene Template { 'A': [ + + #Conjugated diene + '[C;D1;z2:1]=[C;z2:2][C;z2:3]=[C;D1;z2:4]', #Conjugated diene-EDG #Conjugated diene-Hetero - '[C;D1,D2;x0;z2:1]=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x1;z2:4][O,N,Cl,Br,I;M]', + '[C;x0;z2:1]=[C;z2:2][C;z2:3]=[C;x1;z2:4][O,N,Cl,Br,I;M]', #Conjugated diene-Alk - '[C;D1,D2;x0;z2:1]=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;x0;z1,z2;M]', + '[C;x0;z2:1]=[C;z2:2][C;z2:3]=[C;x0;z2:4][C;z1,z2;M]', #Conjugated diene-Ar - '[C;D1,D2;x0;z2:1]=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;a;M]', + '[C;x0;z2:1]=[C;z2:2][C;z2:3]=[C;x0;z2:4][C;a;M]', #Conjugated diene C=O-Hetero - '[O;D1,D2;x0;z2:1]=[C;x1;z2:2][C;x0;z2:3]=[C;D2;x1;z2:4][O,N,Cl,Br,I;M]', + '[O;x0;z2:1]=[C;x1;z2:2][C;z2:3]=[C;x1;z2:4][O,N,Cl,Br,I;M]', #Conjugated diene C=O-Alk - '[O;D1,D2;x0;z2:1]=[C;x1;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;x0;z1,z2;M]', + '[O;x0;z2:1]=[C;x1;z2:2][C;z2:3]=[C;x0;z2:4][C;z1,z2;M]', #Conjugated diene-Ar - '[O;D1,D2;x0;z2:1]=[C;x1;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;a;M]', + '[O;x0;z2:1]=[C;x1;z2:2][C;z2:3]=[C;x0;z2:4][C;a;M]', #Cyclopentadiene - '[C;D2;x0;z2:1]1=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;x0;z1;M]1' - + '[C;x0;z2:1]1=[C;z2:2][C;z2:3]=[C;x0;z2:4][C;z1;M]1' + ], 'B': [ + #Dienophile + '[C;D1;x0;z2:5]=[C;D1;x0;z2:6]', #Dienophile-EWG - #Dienophile-CHO - '[C;D1,D2;x0;z2:5]=[C;D2;x0,x1;z2:6][C;x1,x2;z2;M]=[O;M]', + #Dienophile-C=O + '[C;D1,D2;z2:5]=[C;D2;x0;z2:6][C;x1,x2;z2;M]=[O;M]', #Dienophile-CO-Alk - '[C;D1,D2;x0;z2:5]=[C;D2;x0;z2:6][C;x1;z2;M]-[O;M]', + '[C;D1,D2;z2:5]=[C;D2;x0;z2:6][C;x1;z2;M]-[O;M]', #Dienophile-CF3 - '[C;D1,D2;x0;z2:5]=[C;D2;x0;z2:6][C;x3;z2;M]-[F;M]', + '[C;D1,D2;z2:5]=[C;D2;x0;z2:6][C;x3;z2;M]-[F;M]', #Dienophile-C#N - '[C;D1,D2;x0;z2:5]=[C;D2;x0;z2:6][C;x1;z3;M]#[N;M]', + '[C;D1,D2;z2:5]=[C;D2;x0;z2:6][C;x1;z3;M]#[N;M]', #Dienophile-NO2 - '[C;D1,D2;x0;z2:5]=[C;D2;x1;z2:6][N+;D3;x2;M][O-;M]', + '[C;D1,D2;z2:5]=[C;D2;x1;z2:6][N+;D3;x2;M][O-;M]', #Dienophile-SO3H - '[C;D1,D2;x0;z2:5]=[C;D2;x1;z2:6][S;D3;x3;M][O;M]' + '[C;D1,D2;z2:5]=[C;D2;x1;z2:6][S;D3;x3;M][O;M]' ], 'product': '[A:1]1[A:5][A:6][A:4][A:3]=[A:2]1', @@ -71,21 +76,23 @@ #Alkyne Template { 'A': [ + #Conjugated diene + '[C;D1;z2:1]=[C;z2:2][C;z2:3]=[C;D1;z2:4]', #Conjugated diene-EDG #Conjugated diene-Hetero - '[C;D1,D2;x0;z2:1]=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x1;z2:4][O,N,Cl,Br,I;M]', + '[C;x0;z2:1]=[C;z2:2][C;z2:3]=[C;x1;z2:4][O,N,Cl,Br,I;M]', #Conjugated diene-Alk - '[C;D1,D2;x0;z2:1]=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;x0;z1,z2;M]', + '[C;x0;z2:1]=[C;z2:2][C;z2:3]=[C;x0;z2:4][C;z1,z2;M]', #Conjugated diene-Ar - '[C;D1,D2;x0;z2:1]=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;a;M]', + '[C;x0;z2:1]=[C;z2:2][C;z2:3]=[C;x0;z2:4][C;a;M]', #Conjugated diene C=O-Hetero - '[O;D1,D2;x0;z2:1]=[C;x1;z2:2][C;x0;z2:3]=[C;D2;x1;z2:4][O,N,Cl,Br,I;M]', + '[O;x0;z2:1]=[C;x1;z2:2][C;z2:3]=[C;x1;z2:4][O,N,Cl,Br,I;M]', #Conjugated diene C=O-Alk - '[O;D1,D2;x0;z2:1]=[C;x1;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;x0;z1,z2;M]', + '[O;x0;z2:1]=[C;x1;z2:2][C;z2:3]=[C;x0;z2:4][C;z1,z2;M]', #Conjugated diene-Ar - '[O;D1,D2;x0;z2:1]=[C;x1;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;a;M]', + '[O;x0;z2:1]=[C;x1;z2:2][C;z2:3]=[C;x0;z2:4][C;a;M]', #Cyclopentadiene - '[C;D2;x0;z2:1]1=[C;x0;z2:2][C;x0;z2:3]=[C;D2;x0;z2:4][C;x0;z1;M]1' + '[C;x0;z2:1]1=[C;z2:2][C;z2:3]=[C;x0;z2:4][C;z1;M]1' ], 'B': [ @@ -118,4 +125,4 @@ ], 'alerts': [] -} \ No newline at end of file +} From f8ba0a8ee781e70bb1d422224220a9dc016b1ffd Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Fri, 12 Sep 2025 16:31:53 +0900 Subject: [PATCH 14/37] gilman updated --- chython/reactor/reactions/_gilman.py | 28 ++++++++++++++++++++++++---- 1 file changed, 24 insertions(+), 4 deletions(-) diff --git a/chython/reactor/reactions/_gilman.py b/chython/reactor/reactions/_gilman.py index b8ceec30..9868d26a 100644 --- a/chython/reactor/reactions/_gilman.py +++ b/chython/reactor/reactions/_gilman.py @@ -22,16 +22,17 @@ template = { 'name': 'Gilman Reaction', - 'description': '1,4-additions of α,β-unsaturated ketones with Gilman reagents', + 'description': 'Acid chlorides and α,β-unsaturated carbonyl compounds reaction with Gilman reagents', 'templates': [ { 'A': [ #α,β-unsaturated ketones - '[O;x0;z2;M]=[C;x1;z2;M][C;D2;x0;z2:1]=[C;D2;x0;z2:2]' + '[O;x0;z2;M]=[C;x1;z2;M]([C;x0;z1;M])[C;x0;z2:1]=[C;x0;z2:2]' ], 'B':[ #Gilman Reagent - '[C;x1;z1:3][Cu;D2;x0:4].[Li:5]' + '[C;x1;z1,z2:3][Cu-;x0:4].[Li+:5]', + '[C;a:3][Cu-;x0:4].[Li+:5]' ], 'product': '[A:1][A:2]-[A:3]', 'alerts': [], @@ -39,7 +40,26 @@ 'A': '[A:1][A:2]', 'B': '[A:3]' } - } + }, + { + 'A': [ + #Acid Chloride-Alk + '[Cl;D1:1][C;D3;x2;z2:2]([C;x0;z1;M])=[O;M]', + #Acid Chloride-Ar + '[Cl;D1:1][C;D3;x2;z2:2]([C;a;M])=[O;M]', + ], + 'B':[ + #Gilman Reagent + '[C;x1;z1,z2:3][Cu-;x0:4][C;x1;z1,z2:5].[Li+:6]', + '[C;a:3][Cu-;x0:4][C;a:5].[Li+:6]' + ], + 'product': '[A:2]-[A:3]', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:2]', + 'B': '[A:3]' + } + }, ], 'alerts' : [] } \ No newline at end of file From 26baca8aa42d8f3d4bdb54f4fe5c709857db9d48 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Fri, 12 Sep 2025 18:27:46 +0900 Subject: [PATCH 15/37] Heck reaction updated --- chython/reactor/reactions/_heck.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/chython/reactor/reactions/_heck.py b/chython/reactor/reactions/_heck.py index d1e16dfa..a711c2b5 100644 --- a/chython/reactor/reactions/_heck.py +++ b/chython/reactor/reactions/_heck.py @@ -27,7 +27,9 @@ { 'A': [ #Hal-Ar - '[Cl,Br,I;D1:1]-[C;a:2]' + '[Cl,Br,I;D1:1]-[C;a:2]', + #Hal-Alkenyl + '[Cl,Br,I;D1:1]-[C;D2;x1;z2]=[C;x0;z2;M]' ], 'B': [ #C=C-Alk @@ -48,4 +50,4 @@ } ], 'alerts': [] -} \ No newline at end of file +} From 99bd00e6c0ea54f062114ba8031bf98c149967ea Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Mon, 10 Nov 2025 16:24:50 +0900 Subject: [PATCH 16/37] update and added templates of several reaction --- chython/reactor/reactions/_heck.py | 8 ++- .../reactor/reactions/_robinson_annulation.py | 48 +++++++++++++ chython/reactor/reactions/kabachnik_fields.py | 53 ++++++++++++++ chython/reactor/reactions/mannich.py | 61 ++++++++++++++++ chython/reactor/reactions/passerini.py | 49 +++++++++++++ chython/reactor/reactions/pauson_khand.py | 69 +++++++++++++++++++ 6 files changed, 285 insertions(+), 3 deletions(-) create mode 100644 chython/reactor/reactions/_robinson_annulation.py create mode 100644 chython/reactor/reactions/kabachnik_fields.py create mode 100644 chython/reactor/reactions/mannich.py create mode 100644 chython/reactor/reactions/passerini.py create mode 100644 chython/reactor/reactions/pauson_khand.py diff --git a/chython/reactor/reactions/_heck.py b/chython/reactor/reactions/_heck.py index a711c2b5..9991adc4 100644 --- a/chython/reactor/reactions/_heck.py +++ b/chython/reactor/reactions/_heck.py @@ -26,10 +26,12 @@ 'templates': [ { 'A': [ - #Hal-Ar + #Hal, OTf-Ar '[Cl,Br,I;D1:1]-[C;a:2]', - #Hal-Alkenyl - '[Cl,Br,I;D1:1]-[C;D2;x1;z2]=[C;x0;z2;M]' + '[S;D4;x3:4][O;x1;z1:1]-[C;a:2]', + #Hal, OTf-Alkenyl + '[Cl,Br,I;D1:1]-[C;x1;z2:2]=[C;x0;z2;M]', + '[S;D4;x3:4][O;x1;z1:1][C;x1;z2:2]=[C;x0;z2;M]' ], 'B': [ #C=C-Alk diff --git a/chython/reactor/reactions/_robinson_annulation.py b/chython/reactor/reactions/_robinson_annulation.py new file mode 100644 index 00000000..314ac256 --- /dev/null +++ b/chython/reactor/reactions/_robinson_annulation.py @@ -0,0 +1,48 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + +template = { + 'name': 'Robinson Annulation', + 'description': 'Cyclohexanone reaction with alpha_beta unsaturated ketone', + 'templates': [ + { + 'A': [ + #alpha_beta unsaturated ketone + '[C;z2;x0:1]=[C;z2;x0:2][C;z2;x1;M](=[O;M])[C;z1;x0:3]' + ], + 'B':[ + #Cyclic diKetone + '[O;D1;x0;z2:4]=[C;D3;x1;z2;r4,r5,r6,r7,r8:5][C;D3;z1;x0:6]([C;M])[C;z2;x1;M]=[O;M]', + #Enolate + '[O;D1;x0;z2:4]=[C;D3;x1;z2;r4,r5,r6,r7,r8:5]([C;D2;z1;x0;M])[C;D3;z1;x0:6]', + #Cyclohexanone + '[O;D1;x0;z2:4]=[C;D3;x1;z2;r4,r5,r6,r7,r8:5]([C;D2;z1;x0;M])[C;D2;z1;x0:6]' + ], + 'product': '[A:2][A:1]-[A:6][A:5]=[A:3]', + 'alerts': [], + 'ufe' : { + 'A': '[A:1][A:2][A:3]', + 'B': '[A:4][A:5][A:6]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/kabachnik_fields.py b/chython/reactor/reactions/kabachnik_fields.py new file mode 100644 index 00000000..c97a0522 --- /dev/null +++ b/chython/reactor/reactions/kabachnik_fields.py @@ -0,0 +1,53 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + +template = { + 'name' : 'Kabachnik Fields Reaction', + 'description': 'Coupling of a aldehyde, primary amine and a hydrophosphoryl to aminophosphonates', + 'templates': [ + { + 'A': [ + # Ar-NH2 + '[N;D1;x0;z1:1][C;a;M]', + # Alk-NH2 + '[N;D1;x0;z1:1][C;x1;z1;M]' + ], + 'B': [ + #Ar-CHO + '[O;x0;z2:2]=[C;D2;x1;z2:3][C;a;M]', + #Alk-CHO + '[O;x0;z2:2]=[C;D2;x1;z2:3][C;z1;M]' + ], + 'C': [ + #Hydrophosphoryl + '[O;z2;x1;M]=[P;D3:4]([O;z1;x1;M])[O;z1;x1;M]' + ], + 'product': '[A:1][A:3][A:4]', + 'alerts': [], + 'ufe': { + 'A': '[A:1]', + 'B': '[A:2]', + 'C': '[A:4][At;M]' + } + } + ], + 'alerts':[] +} diff --git a/chython/reactor/reactions/mannich.py b/chython/reactor/reactions/mannich.py new file mode 100644 index 00000000..914f881c --- /dev/null +++ b/chython/reactor/reactions/mannich.py @@ -0,0 +1,61 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + +template = { + 'name': 'Mannich Reaction', + 'description': 'Three-component aminomethylation from amine, aldehyde and acidic methylene moiety', + 'templates': [ + { + 'A': [ + #Acidic methylene + '[O;z2;x0;M]=[C;D3;x1;z2;M][C;x0;z1:1]' + ], + 'B': [ + #Ar-CHO + '[O;z2;x0:2]=[C;D2;x1;z2:3][C;a;M]', + #Alkyl-CHO + '[O;z2;x0:2]=[C;D2;x1;z2:3][C;z1;M]', + #CH2O + '[O;z2;x0:2]=[C;D1,D2;x1;z2:3]' + ], + 'C': [ + # Ar-NH2 + '[N;D1;x0;z1:4][C;a;M]', + # Alk-NH2 + '[N;D1;x0;z1:4][C;z1;x1;M]', + # Ar-NH-Ar + '[N;D2;x0;z1:4]([C;a;M])[C;a;M]', + # Alk-NH-Ar + '[N;D2;x0;z1:4]([C;a;M])[C;z1;x1;M]', + # Alk2NH + '[N;D2;x0;z1:4]([C;z1;x1;M])[C;z1;x1;M]' + ], + 'product': '[A:1][A:3][A:4]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': '[A:2][At;M]', + 'C': '[A:3][At;M]' + } + }, + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/passerini.py b/chython/reactor/reactions/passerini.py new file mode 100644 index 00000000..af72bb52 --- /dev/null +++ b/chython/reactor/reactions/passerini.py @@ -0,0 +1,49 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + +template = { + 'name': 'Passerini Reaction', + 'description': 'Reaction of carboxylic acid, carbonyl compound and isocyanide to α-hydroxy carboxamides', + 'templates': [ + { + 'A': [ + #R-COOH + '[O;D1;x0;z1:2][C;D3;x2;z2:1]=[O;x0;z2:3]' + ], + 'B': [ + #Carbonyl + '[O;z2;x0:4]=[C;D2,D3;x1;z2:5]' + ], + 'C': [ + #Isocyanides + '[C-;D1;x1;z3:6]#[N+;D2;x0;z3:7]' + ], + 'product': '[A:1](=[A:2])[A:4][A:5][A:6](=[A:3])[A:7]', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:3]', + 'B': '[A:4][A:5]', + 'C': '[A:6][A:7]' + } + } + ], + 'alerts':[] +} diff --git a/chython/reactor/reactions/pauson_khand.py b/chython/reactor/reactions/pauson_khand.py new file mode 100644 index 00000000..74cca183 --- /dev/null +++ b/chython/reactor/reactions/pauson_khand.py @@ -0,0 +1,69 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + +#SMARST for Intramolecular aklyne and alkene Pauson-Khand reaction +smarts_A = ['[C;x0;z3:1]#[C;x0;z3:2][C;z1;M]' + '[A;M]'*x + '[C;z1;M][C;z2;x0:3]=[C;z2;x0:4]' for x in range(1,20)] +template = { + 'name': 'Pauson Khand Reaction', + 'description': 'Alkyne, alkene and carbon monoxide combine into a α,β-cyclopentenone', + 'templates': [ + #Template for Intermolecular Pauson-Khand reaction + { + 'A': [ + #Alkyne + '[C;x0;z3:1]#[C;x0;z3:2]' + ], + 'B':[ + #Alkene + '[C;z2;x0:3]=[C;z2;x0:4]' + ], + 'C': [ + #Carbon_monoxide + "[O;+:5]#[C;-:6]" + + ], + 'product': '[A:1]1=[A:2][A:3][A:4][A:6]1=[A:5]', + 'alerts':[], + 'ufe':{ + 'A':'[A:1][A:2]', + 'B':'[A:3][A:4]', + 'C':'[A:5][A:6]' + } + }, + #Template for Intramolecular Pauson-Khand reaction + + { + 'A': smarts_A, + + 'B':[ + #Carbon_monoxide + "[O;+:5]#[C;-:6]" + ], + 'product': '[A:1]1=[A:2][A:3][A:4][A:6]1=[A:5]', + 'alerts':[], + 'ufe':{ + 'A':'[A:1][A:2][A:3][A:4]', + 'B':'[A:5][A:6]' + } + } + ], + 'alerts': [] +} \ No newline at end of file From 0ed707e39b0c77ecf53567ce54865a4e1ff212d2 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Mon, 10 Nov 2025 16:28:52 +0900 Subject: [PATCH 17/37] Gilman reaction updated --- chython/reactor/reactions/_gilman.py | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/chython/reactor/reactions/_gilman.py b/chython/reactor/reactions/_gilman.py index 9868d26a..90edb965 100644 --- a/chython/reactor/reactions/_gilman.py +++ b/chython/reactor/reactions/_gilman.py @@ -22,17 +22,17 @@ template = { 'name': 'Gilman Reaction', - 'description': 'Acid chlorides and α,β-unsaturated carbonyl compounds reaction with Gilman reagents', + 'description': 'Acid chlorides and α,β-unsaturated carbonyl compounds reaction with Gilman reagents to form C-C bonds', 'templates': [ { 'A': [ #α,β-unsaturated ketones - '[O;x0;z2;M]=[C;x1;z2;M]([C;x0;z1;M])[C;x0;z2:1]=[C;x0;z2:2]' + '[O;D1;x0;z2;M]=[C;x1,x2;z2;M][C;x0;z2:1]=[C;D2;x0;z2:2]' ], 'B':[ #Gilman Reagent - '[C;x1;z1,z2:3][Cu-;x0:4].[Li+:5]', - '[C;a:3][Cu-;x0:4].[Li+:5]' + '[C;x1;z1,z2:3][Cu;x0;-:4].[Li;+:5]', + '[C;a:3][Cu;-:4].[Li;+:5]' ], 'product': '[A:1][A:2]-[A:3]', 'alerts': [], @@ -50,8 +50,8 @@ ], 'B':[ #Gilman Reagent - '[C;x1;z1,z2:3][Cu-;x0:4][C;x1;z1,z2:5].[Li+:6]', - '[C;a:3][Cu-;x0:4][C;a:5].[Li+:6]' + '[C;x1;z1,z2:3][Cu;x0;-:4].[Li;+:5]', + '[C;a:3][Cu;-:4].[Li;+:5]' ], 'product': '[A:2]-[A:3]', 'alerts': [], @@ -62,4 +62,4 @@ }, ], 'alerts' : [] -} \ No newline at end of file +} From 2b1034bbaabeefa819663e163130920dd82e6ba9 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Mon, 10 Nov 2025 16:34:09 +0900 Subject: [PATCH 18/37] updated reaction names --- .../reactor/reactions/_kabachnik_fields.py | 53 ++++++++++++++ chython/reactor/reactions/_mannich.py | 61 ++++++++++++++++ chython/reactor/reactions/_passerini.py | 49 +++++++++++++ chython/reactor/reactions/_pauson_khand.py | 69 +++++++++++++++++++ 4 files changed, 232 insertions(+) create mode 100644 chython/reactor/reactions/_kabachnik_fields.py create mode 100644 chython/reactor/reactions/_mannich.py create mode 100644 chython/reactor/reactions/_passerini.py create mode 100644 chython/reactor/reactions/_pauson_khand.py diff --git a/chython/reactor/reactions/_kabachnik_fields.py b/chython/reactor/reactions/_kabachnik_fields.py new file mode 100644 index 00000000..c97a0522 --- /dev/null +++ b/chython/reactor/reactions/_kabachnik_fields.py @@ -0,0 +1,53 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + +template = { + 'name' : 'Kabachnik Fields Reaction', + 'description': 'Coupling of a aldehyde, primary amine and a hydrophosphoryl to aminophosphonates', + 'templates': [ + { + 'A': [ + # Ar-NH2 + '[N;D1;x0;z1:1][C;a;M]', + # Alk-NH2 + '[N;D1;x0;z1:1][C;x1;z1;M]' + ], + 'B': [ + #Ar-CHO + '[O;x0;z2:2]=[C;D2;x1;z2:3][C;a;M]', + #Alk-CHO + '[O;x0;z2:2]=[C;D2;x1;z2:3][C;z1;M]' + ], + 'C': [ + #Hydrophosphoryl + '[O;z2;x1;M]=[P;D3:4]([O;z1;x1;M])[O;z1;x1;M]' + ], + 'product': '[A:1][A:3][A:4]', + 'alerts': [], + 'ufe': { + 'A': '[A:1]', + 'B': '[A:2]', + 'C': '[A:4][At;M]' + } + } + ], + 'alerts':[] +} diff --git a/chython/reactor/reactions/_mannich.py b/chython/reactor/reactions/_mannich.py new file mode 100644 index 00000000..914f881c --- /dev/null +++ b/chython/reactor/reactions/_mannich.py @@ -0,0 +1,61 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + +template = { + 'name': 'Mannich Reaction', + 'description': 'Three-component aminomethylation from amine, aldehyde and acidic methylene moiety', + 'templates': [ + { + 'A': [ + #Acidic methylene + '[O;z2;x0;M]=[C;D3;x1;z2;M][C;x0;z1:1]' + ], + 'B': [ + #Ar-CHO + '[O;z2;x0:2]=[C;D2;x1;z2:3][C;a;M]', + #Alkyl-CHO + '[O;z2;x0:2]=[C;D2;x1;z2:3][C;z1;M]', + #CH2O + '[O;z2;x0:2]=[C;D1,D2;x1;z2:3]' + ], + 'C': [ + # Ar-NH2 + '[N;D1;x0;z1:4][C;a;M]', + # Alk-NH2 + '[N;D1;x0;z1:4][C;z1;x1;M]', + # Ar-NH-Ar + '[N;D2;x0;z1:4]([C;a;M])[C;a;M]', + # Alk-NH-Ar + '[N;D2;x0;z1:4]([C;a;M])[C;z1;x1;M]', + # Alk2NH + '[N;D2;x0;z1:4]([C;z1;x1;M])[C;z1;x1;M]' + ], + 'product': '[A:1][A:3][A:4]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': '[A:2][At;M]', + 'C': '[A:3][At;M]' + } + }, + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_passerini.py b/chython/reactor/reactions/_passerini.py new file mode 100644 index 00000000..af72bb52 --- /dev/null +++ b/chython/reactor/reactions/_passerini.py @@ -0,0 +1,49 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + +template = { + 'name': 'Passerini Reaction', + 'description': 'Reaction of carboxylic acid, carbonyl compound and isocyanide to α-hydroxy carboxamides', + 'templates': [ + { + 'A': [ + #R-COOH + '[O;D1;x0;z1:2][C;D3;x2;z2:1]=[O;x0;z2:3]' + ], + 'B': [ + #Carbonyl + '[O;z2;x0:4]=[C;D2,D3;x1;z2:5]' + ], + 'C': [ + #Isocyanides + '[C-;D1;x1;z3:6]#[N+;D2;x0;z3:7]' + ], + 'product': '[A:1](=[A:2])[A:4][A:5][A:6](=[A:3])[A:7]', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:3]', + 'B': '[A:4][A:5]', + 'C': '[A:6][A:7]' + } + } + ], + 'alerts':[] +} diff --git a/chython/reactor/reactions/_pauson_khand.py b/chython/reactor/reactions/_pauson_khand.py new file mode 100644 index 00000000..74cca183 --- /dev/null +++ b/chython/reactor/reactions/_pauson_khand.py @@ -0,0 +1,69 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + +#SMARST for Intramolecular aklyne and alkene Pauson-Khand reaction +smarts_A = ['[C;x0;z3:1]#[C;x0;z3:2][C;z1;M]' + '[A;M]'*x + '[C;z1;M][C;z2;x0:3]=[C;z2;x0:4]' for x in range(1,20)] +template = { + 'name': 'Pauson Khand Reaction', + 'description': 'Alkyne, alkene and carbon monoxide combine into a α,β-cyclopentenone', + 'templates': [ + #Template for Intermolecular Pauson-Khand reaction + { + 'A': [ + #Alkyne + '[C;x0;z3:1]#[C;x0;z3:2]' + ], + 'B':[ + #Alkene + '[C;z2;x0:3]=[C;z2;x0:4]' + ], + 'C': [ + #Carbon_monoxide + "[O;+:5]#[C;-:6]" + + ], + 'product': '[A:1]1=[A:2][A:3][A:4][A:6]1=[A:5]', + 'alerts':[], + 'ufe':{ + 'A':'[A:1][A:2]', + 'B':'[A:3][A:4]', + 'C':'[A:5][A:6]' + } + }, + #Template for Intramolecular Pauson-Khand reaction + + { + 'A': smarts_A, + + 'B':[ + #Carbon_monoxide + "[O;+:5]#[C;-:6]" + ], + 'product': '[A:1]1=[A:2][A:3][A:4][A:6]1=[A:5]', + 'alerts':[], + 'ufe':{ + 'A':'[A:1][A:2][A:3][A:4]', + 'B':'[A:5][A:6]' + } + } + ], + 'alerts': [] +} \ No newline at end of file From 90ecb1abc30b43cb1198b303549b84b0599035dc Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Mon, 10 Nov 2025 16:45:56 +0900 Subject: [PATCH 19/37] Deleted the duplicates reaction --- chython/reactor/reactions/kabachnik_fields.py | 53 -------------- chython/reactor/reactions/mannich.py | 61 ---------------- chython/reactor/reactions/passerini.py | 49 ------------- chython/reactor/reactions/pauson_khand.py | 69 ------------------- 4 files changed, 232 deletions(-) delete mode 100644 chython/reactor/reactions/kabachnik_fields.py delete mode 100644 chython/reactor/reactions/mannich.py delete mode 100644 chython/reactor/reactions/passerini.py delete mode 100644 chython/reactor/reactions/pauson_khand.py diff --git a/chython/reactor/reactions/kabachnik_fields.py b/chython/reactor/reactions/kabachnik_fields.py deleted file mode 100644 index c97a0522..00000000 --- a/chython/reactor/reactions/kabachnik_fields.py +++ /dev/null @@ -1,53 +0,0 @@ -# -*- coding: utf-8 -*- -# -# Copyright 2022-2024 Ramil Nugmanov -# Copyright 2023 Timur Gimadiev -# Copyright 2025 Balasubramaniyan Sakthivel -# This file is part of chython. -# -# chython is free software; you can redistribute it and/or modify -# it under the terms of the GNU Lesser General Public License as published by -# the Free Software Foundation; either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public License -# along with this program; if not, see . -# - -template = { - 'name' : 'Kabachnik Fields Reaction', - 'description': 'Coupling of a aldehyde, primary amine and a hydrophosphoryl to aminophosphonates', - 'templates': [ - { - 'A': [ - # Ar-NH2 - '[N;D1;x0;z1:1][C;a;M]', - # Alk-NH2 - '[N;D1;x0;z1:1][C;x1;z1;M]' - ], - 'B': [ - #Ar-CHO - '[O;x0;z2:2]=[C;D2;x1;z2:3][C;a;M]', - #Alk-CHO - '[O;x0;z2:2]=[C;D2;x1;z2:3][C;z1;M]' - ], - 'C': [ - #Hydrophosphoryl - '[O;z2;x1;M]=[P;D3:4]([O;z1;x1;M])[O;z1;x1;M]' - ], - 'product': '[A:1][A:3][A:4]', - 'alerts': [], - 'ufe': { - 'A': '[A:1]', - 'B': '[A:2]', - 'C': '[A:4][At;M]' - } - } - ], - 'alerts':[] -} diff --git a/chython/reactor/reactions/mannich.py b/chython/reactor/reactions/mannich.py deleted file mode 100644 index 914f881c..00000000 --- a/chython/reactor/reactions/mannich.py +++ /dev/null @@ -1,61 +0,0 @@ -# -*- coding: utf-8 -*- -# -# Copyright 2022-2024 Ramil Nugmanov -# Copyright 2023 Timur Gimadiev -# Copyright 2025 Balasubramaniyan Sakthivel -# This file is part of chython. -# -# chython is free software; you can redistribute it and/or modify -# it under the terms of the GNU Lesser General Public License as published by -# the Free Software Foundation; either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public License -# along with this program; if not, see . -# - -template = { - 'name': 'Mannich Reaction', - 'description': 'Three-component aminomethylation from amine, aldehyde and acidic methylene moiety', - 'templates': [ - { - 'A': [ - #Acidic methylene - '[O;z2;x0;M]=[C;D3;x1;z2;M][C;x0;z1:1]' - ], - 'B': [ - #Ar-CHO - '[O;z2;x0:2]=[C;D2;x1;z2:3][C;a;M]', - #Alkyl-CHO - '[O;z2;x0:2]=[C;D2;x1;z2:3][C;z1;M]', - #CH2O - '[O;z2;x0:2]=[C;D1,D2;x1;z2:3]' - ], - 'C': [ - # Ar-NH2 - '[N;D1;x0;z1:4][C;a;M]', - # Alk-NH2 - '[N;D1;x0;z1:4][C;z1;x1;M]', - # Ar-NH-Ar - '[N;D2;x0;z1:4]([C;a;M])[C;a;M]', - # Alk-NH-Ar - '[N;D2;x0;z1:4]([C;a;M])[C;z1;x1;M]', - # Alk2NH - '[N;D2;x0;z1:4]([C;z1;x1;M])[C;z1;x1;M]' - ], - 'product': '[A:1][A:3][A:4]', - 'alerts': [], - 'ufe': { - 'A': 1, - 'B': '[A:2][At;M]', - 'C': '[A:3][At;M]' - } - }, - ], - 'alerts': [] -} diff --git a/chython/reactor/reactions/passerini.py b/chython/reactor/reactions/passerini.py deleted file mode 100644 index af72bb52..00000000 --- a/chython/reactor/reactions/passerini.py +++ /dev/null @@ -1,49 +0,0 @@ -# -*- coding: utf-8 -*- -# -# Copyright 2022-2024 Ramil Nugmanov -# Copyright 2023 Timur Gimadiev -# Copyright 2025 Balasubramaniyan Sakthivel -# This file is part of chython. -# -# chython is free software; you can redistribute it and/or modify -# it under the terms of the GNU Lesser General Public License as published by -# the Free Software Foundation; either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public License -# along with this program; if not, see . -# - -template = { - 'name': 'Passerini Reaction', - 'description': 'Reaction of carboxylic acid, carbonyl compound and isocyanide to α-hydroxy carboxamides', - 'templates': [ - { - 'A': [ - #R-COOH - '[O;D1;x0;z1:2][C;D3;x2;z2:1]=[O;x0;z2:3]' - ], - 'B': [ - #Carbonyl - '[O;z2;x0:4]=[C;D2,D3;x1;z2:5]' - ], - 'C': [ - #Isocyanides - '[C-;D1;x1;z3:6]#[N+;D2;x0;z3:7]' - ], - 'product': '[A:1](=[A:2])[A:4][A:5][A:6](=[A:3])[A:7]', - 'alerts': [], - 'ufe': { - 'A': '[A:1][A:3]', - 'B': '[A:4][A:5]', - 'C': '[A:6][A:7]' - } - } - ], - 'alerts':[] -} diff --git a/chython/reactor/reactions/pauson_khand.py b/chython/reactor/reactions/pauson_khand.py deleted file mode 100644 index 74cca183..00000000 --- a/chython/reactor/reactions/pauson_khand.py +++ /dev/null @@ -1,69 +0,0 @@ -# -*- coding: utf-8 -*- -# -# Copyright 2022-2024 Ramil Nugmanov -# Copyright 2023 Timur Gimadiev -# Copyright 2025 Balasubramaniyan Sakthivel -# This file is part of chython. -# -# chython is free software; you can redistribute it and/or modify -# it under the terms of the GNU Lesser General Public License as published by -# the Free Software Foundation; either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public License -# along with this program; if not, see . -# - -#SMARST for Intramolecular aklyne and alkene Pauson-Khand reaction -smarts_A = ['[C;x0;z3:1]#[C;x0;z3:2][C;z1;M]' + '[A;M]'*x + '[C;z1;M][C;z2;x0:3]=[C;z2;x0:4]' for x in range(1,20)] -template = { - 'name': 'Pauson Khand Reaction', - 'description': 'Alkyne, alkene and carbon monoxide combine into a α,β-cyclopentenone', - 'templates': [ - #Template for Intermolecular Pauson-Khand reaction - { - 'A': [ - #Alkyne - '[C;x0;z3:1]#[C;x0;z3:2]' - ], - 'B':[ - #Alkene - '[C;z2;x0:3]=[C;z2;x0:4]' - ], - 'C': [ - #Carbon_monoxide - "[O;+:5]#[C;-:6]" - - ], - 'product': '[A:1]1=[A:2][A:3][A:4][A:6]1=[A:5]', - 'alerts':[], - 'ufe':{ - 'A':'[A:1][A:2]', - 'B':'[A:3][A:4]', - 'C':'[A:5][A:6]' - } - }, - #Template for Intramolecular Pauson-Khand reaction - - { - 'A': smarts_A, - - 'B':[ - #Carbon_monoxide - "[O;+:5]#[C;-:6]" - ], - 'product': '[A:1]1=[A:2][A:3][A:4][A:6]1=[A:5]', - 'alerts':[], - 'ufe':{ - 'A':'[A:1][A:2][A:3][A:4]', - 'B':'[A:5][A:6]' - } - } - ], - 'alerts': [] -} \ No newline at end of file From 4e61f47299d5eea00e8f5d641b74816ac374c6df Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Mon, 10 Nov 2025 16:55:32 +0900 Subject: [PATCH 20/37] init py updated --- chython/reactor/reactions/__init__.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/chython/reactor/reactions/__init__.py b/chython/reactor/reactions/__init__.py index 8c8ade81..f942306e 100644 --- a/chython/reactor/reactions/__init__.py +++ b/chython/reactor/reactions/__init__.py @@ -42,6 +42,11 @@ from ._heck import template as heck_template from ._horner_wadsworth_emmons import template as horner_wadsworth_emmons_template from ._nazarov_cyclization import template as nazarov_cyclization_template +from ._kabachnik_fields import template as kabachnik_fields_template +from ._mannich import template as mannich_template +from ._passerini import template as passerini_template +from ._pauson_khand import template as pauson_khand_template +from ._robinson_annulation import as robinson_annulation_template from ..reactor import Reactor, fix_mapping_overlap from ... import smarts, ReactionContainer, MoleculeContainer From 0a5897d76f0b3e5d7873f0911f3361cf6249c7d6 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Mon, 10 Nov 2025 17:01:05 +0900 Subject: [PATCH 21/37] robinson annulation updated --- chython/reactor/reactions/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/chython/reactor/reactions/__init__.py b/chython/reactor/reactions/__init__.py index f942306e..d06b06e8 100644 --- a/chython/reactor/reactions/__init__.py +++ b/chython/reactor/reactions/__init__.py @@ -46,7 +46,7 @@ from ._mannich import template as mannich_template from ._passerini import template as passerini_template from ._pauson_khand import template as pauson_khand_template -from ._robinson_annulation import as robinson_annulation_template +from ._robinson_annulation import template as robinson_annulation_template from ..reactor import Reactor, fix_mapping_overlap from ... import smarts, ReactionContainer, MoleculeContainer From a75888c8d24e06191aee4835c1e9c3b5ef43f49c Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Fri, 30 Jan 2026 17:32:07 +0900 Subject: [PATCH 22/37] New reaction added --- chython/reactor/reactions/_gewald.py | 49 ++++++++++++++++++ chython/reactor/reactions/_petasis.py | 65 ++++++++++++++++++++++++ chython/reactor/reactions/_pfitzinger.py | 51 +++++++++++++++++++ 3 files changed, 165 insertions(+) create mode 100644 chython/reactor/reactions/_gewald.py create mode 100644 chython/reactor/reactions/_petasis.py create mode 100644 chython/reactor/reactions/_pfitzinger.py diff --git a/chython/reactor/reactions/_gewald.py b/chython/reactor/reactions/_gewald.py new file mode 100644 index 00000000..7a12509b --- /dev/null +++ b/chython/reactor/reactions/_gewald.py @@ -0,0 +1,49 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + +template = { + 'name':'Gewald Aminothiophene Synthesis', + 'description': 'Synthesis of 2-aminothiophenes using sulfur, an α-methylene carbonyl and α-cyanoester', + 'templates': [ + { + 'A': [ + #α-Methylene carbonyl + '[O;D1;z2:1]=[C;z2:2][C;D2;x0;z1:3]' + ], + 'B': [ + #α-Cyanoester + '[C;D2;x0;z1:4]([C;x2;z2;M](=[O;M])[O;M])[C;x1;z3:5]#[N;x0;z3:6]' + ], + 'C': [ + #Sulfur-S8 + '[S;D2;x2;z1;r8:7]([S;D2;x2;z1:8])[S;D2;x2;z1:9]' + ], + 'product': '[A:3]1=[A:2][A:4]=[A:5]([A:6])[A:7]1', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': '[A:6][At;M]', + 'C': 8 + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_petasis.py b/chython/reactor/reactions/_petasis.py new file mode 100644 index 00000000..e192d22a --- /dev/null +++ b/chython/reactor/reactions/_petasis.py @@ -0,0 +1,65 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + +template = { + 'name': 'Petasis Reaction', + 'description': 'Combines a carbonyl derivative, an amine, and a boronic acid to produce substituted amines', + 'templates': [ + { + 'A': [ + # Ar-NH2 + '[N;D1;x0;z1:1][C;a;M]', + # Alk-NH2 + '[N;D1;x0;z1:1][C;z1,z2;x1,x2;M]', + # Ar-NH-Ar + '[N;D2;x0;z1:1]([C;a;M])[C;a;M]', + # Alk-NH-Ar + '[N;D2;x0;z1:1]([C;a;M])[C;z1;x1;M]', + # Alk2NH + '[N;D2;x0;z1:1]([C;z1;x1;M])[C;z1;x1;M]' + ], + 'B': [ + #Ar-CHO + '[O;z2;x0:2]=[C;D2,D3;x1;z2:3][C;a;M]', + #Alk-CHO + '[O;z2;x0:2]=[C;D2,D3;x1;z2:3][C;z1,z2;M]' + ], + 'C': [ + # Ar-B + '[B;D3;x2;z1:4]([O:5])([O:6])-[C;a:7]', + # C=C-B, [N,O]C=C-B, C=C([N,O])-B + '[B;D3;x2;z1:4]([O:5])([O:6])-[C;x1,x2;z2:7]=[C;x0,x1;z2;M]', + # B-C#C + '[B;D3;x2;z1:4]([O:5])([O:6])-[C;D2;x1;z3:7]', + # B-C(alk) + '[B;D3;x2;z1:4]([O:5])([O:6])-[C;x1,x2;z1:7]' + ], + 'product': '[A:1][A:3]-[A:7]', + 'alerts': [], + 'ufe': { + 'A': '[A:1]', + 'B': '[A:2]', + 'C': '[A:4][At;M]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_pfitzinger.py b/chython/reactor/reactions/_pfitzinger.py new file mode 100644 index 00000000..3dd12dd2 --- /dev/null +++ b/chython/reactor/reactions/_pfitzinger.py @@ -0,0 +1,51 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + +tempalte = { + 'name': 'Pfitzinger-Borsche Reaction', + 'description': 'Isatin with base and a carbonyl compound to quinoline-4-carboxylic acids', + 'templates': [ + { + 'A': [ + #Isatin + '[N;D2;x0;z1;r5:1]([C;a;M])[C;D3;x2;z2:2](=[O;M])[C;D3;x1;z2:3]=[O:4]' + ], + 'B': [ + #α-Methylene carbonyl + '[O;D1;z2;x0:5]=[C;x1;z2:6][C;D2;x0,x1;z1:7]' + ], + 'C': [ + #Alk-OH + '[O;D1;x0;z1:8][C;x1;z1;M]', + #Base KOH + '[O-:8].[K+:9]' + ], + 'product': '[A:1]=[A:6][A:7]=[A:3][A:2][A:8]', + 'alerts': [], + 'ufe': { + 'A': 4, + 'B': '[A:5]', + 'C': '[A:8]' + } + } + ], + 'alerts': [] +} From 4ef77f41d66138c166e977420b4f6110e1b9dfcd Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Fri, 30 Jan 2026 17:42:38 +0900 Subject: [PATCH 23/37] pfitzinger reaction and init updated --- chython/reactor/reactions/__init__.py | 3 +++ chython/reactor/reactions/_pfitzinger.py | 2 +- 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/chython/reactor/reactions/__init__.py b/chython/reactor/reactions/__init__.py index d06b06e8..b95ced8c 100644 --- a/chython/reactor/reactions/__init__.py +++ b/chython/reactor/reactions/__init__.py @@ -47,6 +47,9 @@ from ._passerini import template as passerini_template from ._pauson_khand import template as pauson_khand_template from ._robinson_annulation import template as robinson_annulation_template +from ._gewald import template as gewald_template +from ._petasis import template as petasis_template +from ._pfitzinger import template as pfitzinger_template from ..reactor import Reactor, fix_mapping_overlap from ... import smarts, ReactionContainer, MoleculeContainer diff --git a/chython/reactor/reactions/_pfitzinger.py b/chython/reactor/reactions/_pfitzinger.py index 3dd12dd2..91d47645 100644 --- a/chython/reactor/reactions/_pfitzinger.py +++ b/chython/reactor/reactions/_pfitzinger.py @@ -19,7 +19,7 @@ # along with this program; if not, see . # -tempalte = { +template = { 'name': 'Pfitzinger-Borsche Reaction', 'description': 'Isatin with base and a carbonyl compound to quinoline-4-carboxylic acids', 'templates': [ From 4afbb6e3572754bd5e55fc7d212eb62d3bcaf00d Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Sun, 1 Feb 2026 22:20:17 +0900 Subject: [PATCH 24/37] Passerini Reaction Updated --- chython/reactor/reactions/_passerini.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/chython/reactor/reactions/_passerini.py b/chython/reactor/reactions/_passerini.py index af72bb52..b27f583c 100644 --- a/chython/reactor/reactions/_passerini.py +++ b/chython/reactor/reactions/_passerini.py @@ -29,8 +29,8 @@ '[O;D1;x0;z1:2][C;D3;x2;z2:1]=[O;x0;z2:3]' ], 'B': [ - #Carbonyl - '[O;z2;x0:4]=[C;D2,D3;x1;z2:5]' + #Aldehyde + '[O;z2;x0:4]=[C;D2;x1;z2:5]' ], 'C': [ #Isocyanides From bdbe1f746868241cf938fc73e82b8dbbea31f00d Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Tue, 24 Feb 2026 16:37:52 +0900 Subject: [PATCH 25/37] Reactants names updated --- chython/reactor/reactions/_diels_alder.py | 69 +++++++++---------- chython/reactor/reactions/_evans_aldol.py | 6 +- chython/reactor/reactions/_gewald.py | 6 +- chython/reactor/reactions/_gilman.py | 10 +-- chython/reactor/reactions/_hantzsch.py | 8 +-- chython/reactor/reactions/_heck.py | 26 +++---- .../reactions/_horner_wadsworth_emmons.py | 6 +- .../reactor/reactions/_kabachnik_fields.py | 6 +- chython/reactor/reactions/_mannich.py | 8 +-- .../reactor/reactions/_nazarov_cyclization.py | 6 +- chython/reactor/reactions/_passerini.py | 8 +-- chython/reactor/reactions/_pauson_khand.py | 6 +- chython/reactor/reactions/_petasis.py | 4 +- chython/reactor/reactions/_pfitzinger.py | 8 +-- .../reactor/reactions/_robinson_annulation.py | 8 +-- 15 files changed, 92 insertions(+), 93 deletions(-) diff --git a/chython/reactor/reactions/_diels_alder.py b/chython/reactor/reactions/_diels_alder.py index d315fe72..93c1b233 100644 --- a/chython/reactor/reactions/_diels_alder.py +++ b/chython/reactor/reactions/_diels_alder.py @@ -27,41 +27,40 @@ #Alkene Template { 'A': [ - - #Conjugated diene + # Conjugated diene '[C;D1;z2:1]=[C;z2:2][C;z2:3]=[C;D1;z2:4]', - #Conjugated diene-EDG - #Conjugated diene-Hetero + # Conjugated diene-EDG + # Conjugated diene-Hetero '[C;x0;z2:1]=[C;z2:2][C;z2:3]=[C;x1;z2:4][O,N,Cl,Br,I;M]', - #Conjugated diene-Alk + # Conjugated diene-Alk '[C;x0;z2:1]=[C;z2:2][C;z2:3]=[C;x0;z2:4][C;z1,z2;M]', - #Conjugated diene-Ar + # Conjugated diene-Ar '[C;x0;z2:1]=[C;z2:2][C;z2:3]=[C;x0;z2:4][C;a;M]', - #Conjugated diene C=O-Hetero + # Conjugated diene C=O-Hetero '[O;x0;z2:1]=[C;x1;z2:2][C;z2:3]=[C;x1;z2:4][O,N,Cl,Br,I;M]', - #Conjugated diene C=O-Alk + # Conjugated diene C=O-Alk '[O;x0;z2:1]=[C;x1;z2:2][C;z2:3]=[C;x0;z2:4][C;z1,z2;M]', - #Conjugated diene-Ar + # Conjugated diene-Ar '[O;x0;z2:1]=[C;x1;z2:2][C;z2:3]=[C;x0;z2:4][C;a;M]', - #Cyclopentadiene + # Cyclopentadiene '[C;x0;z2:1]1=[C;z2:2][C;z2:3]=[C;x0;z2:4][C;z1;M]1' ], 'B': [ - #Dienophile + # Dienophile '[C;D1;x0;z2:5]=[C;D1;x0;z2:6]', - #Dienophile-EWG - #Dienophile-C=O + # Dienophile-EWG + # Dienophile-C=O '[C;D1,D2;z2:5]=[C;D2;x0;z2:6][C;x1,x2;z2;M]=[O;M]', - #Dienophile-CO-Alk + # Dienophile-CO-Alk '[C;D1,D2;z2:5]=[C;D2;x0;z2:6][C;x1;z2;M]-[O;M]', - #Dienophile-CF3 + # Dienophile-CF3 '[C;D1,D2;z2:5]=[C;D2;x0;z2:6][C;x3;z2;M]-[F;M]', - #Dienophile-C#N + # Dienophile-C#N '[C;D1,D2;z2:5]=[C;D2;x0;z2:6][C;x1;z3;M]#[N;M]', - #Dienophile-NO2 + # Dienophile-NO2 '[C;D1,D2;z2:5]=[C;D2;x1;z2:6][N+;D3;x2;M][O-;M]', - #Dienophile-SO3H + # Dienophile-SO3H '[C;D1,D2;z2:5]=[C;D2;x1;z2:6][S;D3;x3;M][O;M]' ], @@ -76,40 +75,40 @@ #Alkyne Template { 'A': [ - #Conjugated diene + # Conjugated diene '[C;D1;z2:1]=[C;z2:2][C;z2:3]=[C;D1;z2:4]', - #Conjugated diene-EDG - #Conjugated diene-Hetero + # Conjugated diene-EDG + # Conjugated diene-Hetero '[C;x0;z2:1]=[C;z2:2][C;z2:3]=[C;x1;z2:4][O,N,Cl,Br,I;M]', - #Conjugated diene-Alk + # Conjugated diene-Alk '[C;x0;z2:1]=[C;z2:2][C;z2:3]=[C;x0;z2:4][C;z1,z2;M]', - #Conjugated diene-Ar + # Conjugated diene-Ar '[C;x0;z2:1]=[C;z2:2][C;z2:3]=[C;x0;z2:4][C;a;M]', - #Conjugated diene C=O-Hetero + # Conjugated diene C=O-Hetero '[O;x0;z2:1]=[C;x1;z2:2][C;z2:3]=[C;x1;z2:4][O,N,Cl,Br,I;M]', - #Conjugated diene C=O-Alk + # Conjugated diene C=O-Alk '[O;x0;z2:1]=[C;x1;z2:2][C;z2:3]=[C;x0;z2:4][C;z1,z2;M]', - #Conjugated diene-Ar + # Conjugated diene-Ar '[O;x0;z2:1]=[C;x1;z2:2][C;z2:3]=[C;x0;z2:4][C;a;M]', - #Cyclopentadiene + # Cyclopentadiene '[C;x0;z2:1]1=[C;z2:2][C;z2:3]=[C;x0;z2:4][C;z1;M]1' ], 'B': [ - #Dienophile#EWG - #Dienophile#CHO + # Dienophile#EWG + # Dienophile#CHO '[C;D1,D2;x0;z3:5]#[C;D2;x0,x1;z3:6][C;x1,x2;z2;M]=[O;M]', - #Dienophile#CO-Alk + # Dienophile#CO-Alk '[C;D1,D2;x0;z3:5]#[C;D2;x0;z3:6][C;x1;z2;M]-[O;M]', - #Dienophile#CO-Hetere + # Dienophile#CO-Hetere '[C;D1,D2;x0;z3:5]#[C;D2;x0;z3:6][C;x2;z2;M]=[O;M]', - #Dienophile#CF3 + # Dienophile#CF3 '[C;D1,D2;x0;z3:5]#[C;D2;x0;z3:6][C;x3;z2;M]-[F;M]', - #Dienophile-C#N + # Dienophile-C#N '[C;D1,D2;x0;z3:5]#[C;D2;x0;z3:6][C;x1;z3;M]#[N;M]', - #Dienophile-NO2 + # Dienophile-NO2 '[C;D1,D2;x0;z3:5]#[C;D2;x1;z3:6][N+;D3;x2;M][O-;M]', - #Dienophile-SO3H + # Dienophile-SO3H '[C;D1,D2;x0;z3:5]#[C;D2;x1;z3:6][S;D3;x3;M][O;M]' ], diff --git a/chython/reactor/reactions/_evans_aldol.py b/chython/reactor/reactions/_evans_aldol.py index 8cbe09e5..97218a48 100644 --- a/chython/reactor/reactions/_evans_aldol.py +++ b/chython/reactor/reactions/_evans_aldol.py @@ -26,13 +26,13 @@ 'templates': [ { 'A': [ - #Ar-CHO + # Ar-CHO '[O;x0;z2:1]=[C;D2;x1;z2:2][C;a;M]', - #Alk-CHO + # Alk-CHO '[O;z2;x0:1]=[C;D2;x1;z2:2][C;z1;M]' ], 'B': [ - #Acylated oxazolidinones + # Acylated oxazolidinones '[C;D1,D2;x0;z1:3][C;x2;z2;M](=[O;M])[N;D3;x0;z1;M][C;x3;z2;M;r5]=[O,S;M]' ], diff --git a/chython/reactor/reactions/_gewald.py b/chython/reactor/reactions/_gewald.py index 7a12509b..87c01227 100644 --- a/chython/reactor/reactions/_gewald.py +++ b/chython/reactor/reactions/_gewald.py @@ -25,15 +25,15 @@ 'templates': [ { 'A': [ - #α-Methylene carbonyl + # α-Methylene carbonyl '[O;D1;z2:1]=[C;z2:2][C;D2;x0;z1:3]' ], 'B': [ - #α-Cyanoester + # α-Cyanoester '[C;D2;x0;z1:4]([C;x2;z2;M](=[O;M])[O;M])[C;x1;z3:5]#[N;x0;z3:6]' ], 'C': [ - #Sulfur-S8 + # Sulfur-S8 '[S;D2;x2;z1;r8:7]([S;D2;x2;z1:8])[S;D2;x2;z1:9]' ], 'product': '[A:3]1=[A:2][A:4]=[A:5]([A:6])[A:7]1', diff --git a/chython/reactor/reactions/_gilman.py b/chython/reactor/reactions/_gilman.py index 90edb965..515038f5 100644 --- a/chython/reactor/reactions/_gilman.py +++ b/chython/reactor/reactions/_gilman.py @@ -26,11 +26,11 @@ 'templates': [ { 'A': [ - #α,β-unsaturated ketones + # α,β-unsaturated ketones '[O;D1;x0;z2;M]=[C;x1,x2;z2;M][C;x0;z2:1]=[C;D2;x0;z2:2]' ], 'B':[ - #Gilman Reagent + # Gilman Reagent '[C;x1;z1,z2:3][Cu;x0;-:4].[Li;+:5]', '[C;a:3][Cu;-:4].[Li;+:5]' ], @@ -43,13 +43,13 @@ }, { 'A': [ - #Acid Chloride-Alk + # Acid Chloride-Alk '[Cl;D1:1][C;D3;x2;z2:2]([C;x0;z1;M])=[O;M]', - #Acid Chloride-Ar + # Acid Chloride-Ar '[Cl;D1:1][C;D3;x2;z2:2]([C;a;M])=[O;M]', ], 'B':[ - #Gilman Reagent + # Gilman Reagent '[C;x1;z1,z2:3][Cu;x0;-:4].[Li;+:5]', '[C;a:3][Cu;-:4].[Li;+:5]' ], diff --git a/chython/reactor/reactions/_hantzsch.py b/chython/reactor/reactions/_hantzsch.py index 6adc6173..31c0c9c5 100644 --- a/chython/reactor/reactions/_hantzsch.py +++ b/chython/reactor/reactions/_hantzsch.py @@ -26,17 +26,17 @@ 'templates': [ { 'A': [ - #Ar-CHO + # Ar-CHO '[O;z2;x0:1]=[C;D2;x1;z2:2][C;a;M]', - #Alk-CHO + # Alk-CHO '[O;z2;x0:1]=[C;D2;x1;z2:2][C;z1;M]' ], 'B': [ - #ß-ketoester + # ß-ketoester '[O;z2;x0:3]=[C;D3;x1;z2:4][C;D2;x0;z1:5][C;D3;x2;z2;M](=[O;z2;x0;M])[O;D2;x0;M]' ], 'C': [ - #ß-ketoester + # ß-ketoester '[O;z2;x0:6]=[C;D3;x1;z2:7][C;D2;x0;z1:8][C;D3;x2;z2;M](=[O;z2;x0;M])[O;D2;x0;M]' ], 'D': [ diff --git a/chython/reactor/reactions/_heck.py b/chython/reactor/reactions/_heck.py index 9991adc4..34edc4eb 100644 --- a/chython/reactor/reactions/_heck.py +++ b/chython/reactor/reactions/_heck.py @@ -26,29 +26,29 @@ 'templates': [ { 'A': [ - #Hal, OTf-Ar + # Hal, OTf-Ar '[Cl,Br,I;D1:1]-[C;a:2]', '[S;D4;x3:4][O;x1;z1:1]-[C;a:2]', - #Hal, OTf-Alkenyl + # Hal, OTf-Alkenyl '[Cl,Br,I;D1:1]-[C;x1;z2:2]=[C;x0;z2;M]', '[S;D4;x3:4][O;x1;z1:1][C;x1;z2:2]=[C;x0;z2;M]' ], 'B': [ - #C=C-Alk + # C=C-Alk '[C;D1;x0;z2:3]=[C;D2;x0;z2;M][C;x0;z1;M]', - #C=C-Ar + # C=C-Ar '[C;D1;x0;z2:3]=[C;D2;x0;z2;M][C;a;M]', - #C=C-Acid + # C=C-Acid '[C;D1;x0;z2:3]=[C;x0,x1;z2;M][C;x2;z2;M]', - #Olefines + # Olefines '[C;D2;x0;z2:3]=[C;D3;x0;z2;M]' - ], - 'product': '[A:2]-[A:3]', - 'alerts': [], - 'ufe': { - 'A': 1, - 'B': 3 - } + ], + 'product': '[A:2]-[A:3]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': 3 + } } ], 'alerts': [] diff --git a/chython/reactor/reactions/_horner_wadsworth_emmons.py b/chython/reactor/reactions/_horner_wadsworth_emmons.py index b1c3f920..b3de8de0 100644 --- a/chython/reactor/reactions/_horner_wadsworth_emmons.py +++ b/chython/reactor/reactions/_horner_wadsworth_emmons.py @@ -26,13 +26,13 @@ 'templates': [ { 'A': [ - #Ar-CHO + # Ar-CHO '[O;x0;z2:1]=[C;D2;x1;z2:2][C;a;M]', - #Alk-CHO + # Alk-CHO '[O;x0;z2:1]=[C;D2;x1;z2:2][C;z1;M]' ], 'B': [ - #Phosphonate + # Phosphonate '[C;x1;z1:3][O:4][P:5](=O)([O:6][C;x1;z1:7])[C;D2,D3;z1;x1:8][C;z2;x2;M]' ], 'product': '[A:2]=[A:8]', diff --git a/chython/reactor/reactions/_kabachnik_fields.py b/chython/reactor/reactions/_kabachnik_fields.py index c97a0522..a0e3c345 100644 --- a/chython/reactor/reactions/_kabachnik_fields.py +++ b/chython/reactor/reactions/_kabachnik_fields.py @@ -31,13 +31,13 @@ '[N;D1;x0;z1:1][C;x1;z1;M]' ], 'B': [ - #Ar-CHO + # Ar-CHO '[O;x0;z2:2]=[C;D2;x1;z2:3][C;a;M]', - #Alk-CHO + # Alk-CHO '[O;x0;z2:2]=[C;D2;x1;z2:3][C;z1;M]' ], 'C': [ - #Hydrophosphoryl + # Hydrophosphoryl '[O;z2;x1;M]=[P;D3:4]([O;z1;x1;M])[O;z1;x1;M]' ], 'product': '[A:1][A:3][A:4]', diff --git a/chython/reactor/reactions/_mannich.py b/chython/reactor/reactions/_mannich.py index 914f881c..0cfcc0da 100644 --- a/chython/reactor/reactions/_mannich.py +++ b/chython/reactor/reactions/_mannich.py @@ -25,15 +25,15 @@ 'templates': [ { 'A': [ - #Acidic methylene + # Acidic methylene '[O;z2;x0;M]=[C;D3;x1;z2;M][C;x0;z1:1]' ], 'B': [ - #Ar-CHO + # Ar-CHO '[O;z2;x0:2]=[C;D2;x1;z2:3][C;a;M]', - #Alkyl-CHO + # Alkyl-CHO '[O;z2;x0:2]=[C;D2;x1;z2:3][C;z1;M]', - #CH2O + # CH2O '[O;z2;x0:2]=[C;D1,D2;x1;z2:3]' ], 'C': [ diff --git a/chython/reactor/reactions/_nazarov_cyclization.py b/chython/reactor/reactions/_nazarov_cyclization.py index 3b07884d..aab607fc 100644 --- a/chython/reactor/reactions/_nazarov_cyclization.py +++ b/chython/reactor/reactions/_nazarov_cyclization.py @@ -26,11 +26,11 @@ 'templates': [ { 'A': [ - #Divinyl Ketone + # Divinyl Ketone '[C;x0,x1;z2:1]=[C;x0,x1;z2:2][C;x1;z2;M]([C;x0,x1;z2;M]=[C;x0,x1;z2:4])=[O;M]', - #Divinyl Dione + # Divinyl Dione '[C;z2;x0,x1:1]=[C;z2;x0,x1:2][C;z2;x1;M]([C;z2;x0,x1;M]=[O;z2;x0:4])=[O;M]', - #Divinyl-Ar + # Divinyl-Ar '[C;z2;x0,x1:1]=[C;z2;x0,x1:2][C;z2;x1;M](=[O;M])[C;a;M]:[C;a:4]' ], 'product': '[A:4][A:1][A:2]', diff --git a/chython/reactor/reactions/_passerini.py b/chython/reactor/reactions/_passerini.py index b27f583c..e9fd6e15 100644 --- a/chython/reactor/reactions/_passerini.py +++ b/chython/reactor/reactions/_passerini.py @@ -25,15 +25,15 @@ 'templates': [ { 'A': [ - #R-COOH + # R-COOH '[O;D1;x0;z1:2][C;D3;x2;z2:1]=[O;x0;z2:3]' ], 'B': [ - #Aldehyde - '[O;z2;x0:4]=[C;D2;x1;z2:5]' + # Alk-CHO + '[O;z2;x0:4]=[C;D2;x1;z2:5][C,N;z1;M]' ], 'C': [ - #Isocyanides + # Isocyanides '[C-;D1;x1;z3:6]#[N+;D2;x0;z3:7]' ], 'product': '[A:1](=[A:2])[A:4][A:5][A:6](=[A:3])[A:7]', diff --git a/chython/reactor/reactions/_pauson_khand.py b/chython/reactor/reactions/_pauson_khand.py index 74cca183..b39fa9ac 100644 --- a/chython/reactor/reactions/_pauson_khand.py +++ b/chython/reactor/reactions/_pauson_khand.py @@ -28,15 +28,15 @@ #Template for Intermolecular Pauson-Khand reaction { 'A': [ - #Alkyne + # C#C '[C;x0;z3:1]#[C;x0;z3:2]' ], 'B':[ - #Alkene + # C#C '[C;z2;x0:3]=[C;z2;x0:4]' ], 'C': [ - #Carbon_monoxide + # C#O "[O;+:5]#[C;-:6]" ], diff --git a/chython/reactor/reactions/_petasis.py b/chython/reactor/reactions/_petasis.py index e192d22a..b5378614 100644 --- a/chython/reactor/reactions/_petasis.py +++ b/chython/reactor/reactions/_petasis.py @@ -37,9 +37,9 @@ '[N;D2;x0;z1:1]([C;z1;x1;M])[C;z1;x1;M]' ], 'B': [ - #Ar-CHO + # Ar-CHO '[O;z2;x0:2]=[C;D2,D3;x1;z2:3][C;a;M]', - #Alk-CHO + # Alk-CHO '[O;z2;x0:2]=[C;D2,D3;x1;z2:3][C;z1,z2;M]' ], 'C': [ diff --git a/chython/reactor/reactions/_pfitzinger.py b/chython/reactor/reactions/_pfitzinger.py index 91d47645..c013ebca 100644 --- a/chython/reactor/reactions/_pfitzinger.py +++ b/chython/reactor/reactions/_pfitzinger.py @@ -25,17 +25,17 @@ 'templates': [ { 'A': [ - #Isatin + # Isatin '[N;D2;x0;z1;r5:1]([C;a;M])[C;D3;x2;z2:2](=[O;M])[C;D3;x1;z2:3]=[O:4]' ], 'B': [ - #α-Methylene carbonyl + # α-Methylene carbonyl '[O;D1;z2;x0:5]=[C;x1;z2:6][C;D2;x0,x1;z1:7]' ], 'C': [ - #Alk-OH + # Alk-OH '[O;D1;x0;z1:8][C;x1;z1;M]', - #Base KOH + # Base KOH '[O-:8].[K+:9]' ], 'product': '[A:1]=[A:6][A:7]=[A:3][A:2][A:8]', diff --git a/chython/reactor/reactions/_robinson_annulation.py b/chython/reactor/reactions/_robinson_annulation.py index 314ac256..a20917ca 100644 --- a/chython/reactor/reactions/_robinson_annulation.py +++ b/chython/reactor/reactions/_robinson_annulation.py @@ -25,15 +25,15 @@ 'templates': [ { 'A': [ - #alpha_beta unsaturated ketone + # α,β-Unsaturated ketone '[C;z2;x0:1]=[C;z2;x0:2][C;z2;x1;M](=[O;M])[C;z1;x0:3]' ], 'B':[ - #Cyclic diKetone + # Cyclic diKetone '[O;D1;x0;z2:4]=[C;D3;x1;z2;r4,r5,r6,r7,r8:5][C;D3;z1;x0:6]([C;M])[C;z2;x1;M]=[O;M]', - #Enolate + # Enolate '[O;D1;x0;z2:4]=[C;D3;x1;z2;r4,r5,r6,r7,r8:5]([C;D2;z1;x0;M])[C;D3;z1;x0:6]', - #Cyclohexanone + # Cyclohexanone '[O;D1;x0;z2:4]=[C;D3;x1;z2;r4,r5,r6,r7,r8:5]([C;D2;z1;x0;M])[C;D2;z1;x0:6]' ], 'product': '[A:2][A:1]-[A:6][A:5]=[A:3]', From 5381e6f1ab2851c0d19fb15df57354ffc64aacd4 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Tue, 24 Feb 2026 16:43:37 +0900 Subject: [PATCH 26/37] Reactants names updated --- chython/reactor/reactions/_DIBAL_reduction.py | 4 ++-- chython/reactor/reactions/_aza_cope_mannich.py | 12 ++++++------ chython/reactor/reactions/_biginelli.py | 8 ++++---- chython/reactor/reactions/_bucherer_bergs.py | 6 +++--- 4 files changed, 15 insertions(+), 15 deletions(-) diff --git a/chython/reactor/reactions/_DIBAL_reduction.py b/chython/reactor/reactions/_DIBAL_reduction.py index bc9c7035..527f354f 100644 --- a/chython/reactor/reactions/_DIBAL_reduction.py +++ b/chython/reactor/reactions/_DIBAL_reduction.py @@ -27,7 +27,7 @@ # Template 1: Ester and DIBAL-H to CHO { 'A': [ - #Ester + # Ester '[O;x0;z2;M]=[C;D3;x2;z2:1][O;D2;x0;z1:2]' ], 'product': '[A:1]', @@ -39,7 +39,7 @@ # Template 2: Nitriles and DIBAL-H to CHO { 'A': [ - #Nitrile + # Nitrile '[N;D1;z3;x0:2]#[C;D2;x1;z3:1]' ], 'product': '[A:1]=[O]', diff --git a/chython/reactor/reactions/_aza_cope_mannich.py b/chython/reactor/reactions/_aza_cope_mannich.py index 1a100713..98972854 100644 --- a/chython/reactor/reactions/_aza_cope_mannich.py +++ b/chython/reactor/reactions/_aza_cope_mannich.py @@ -27,11 +27,11 @@ #Three Aza-Cope Mannich Reaction { 'A': [ - #Alk#Alk-Alk-N + # Alk#Alk-Alk-N '[C;x0,x1;z2:1]=[C;x1;z2:2]([O;M])[C;x1;z1:3][N;z1:4][C;x1;z1;M][C;x0;z1;M][C;z3:5]#[C;z3:6]', - #Ar-N + # Ar-N '[C;x0,x1;z2:1]=[C;x1;z2:2]([O;M])[C;x1;z1:3][N;z1:4][C;x1;z1;M][C;a;M]:[C;a;M][C;z3:5]#[C;z3:6]', - #Alk#Alk-Alk-Alk-N + # Alk#Alk-Alk-Alk-N '[C;x0,x1;z2:1]=[C;x1;z2:2]([O;M])[C;x1;z1:3][N;z1:4][C;z1;M][C;z1;M][C;z1;M][C;z3:5]#[C;z3:6]' ], 'product': '[A:1]1=[A:2][A:3][A:5]([A:4])[A:6]1', @@ -43,13 +43,13 @@ #Two Aza-Cope Mannich Reaction { 'A': [ - #Iminium + # Iminium '[N;D2;x0;z1:1][C;x1;z1:2][C;x1;z1:3]([O:4])[C;D2;x0;z2:5]=[C;x0;z2:6]' ], 'B': [ - #Formaldehyde + # Formaldehyde '[O;z2;x0:7]=[C;D1;x1;z2:8]', - #2,2-dimethoxypropane + # 2,2-dimethoxypropane '[O;z1:7]-[C;x2;z1:8]-[O;z1:9]' ], 'product': '[A:1]1[A:2][A:5]([A:3]=[A:4])[A:6][A:8]1', diff --git a/chython/reactor/reactions/_biginelli.py b/chython/reactor/reactions/_biginelli.py index f156b96c..d7e70b46 100644 --- a/chython/reactor/reactions/_biginelli.py +++ b/chython/reactor/reactions/_biginelli.py @@ -26,17 +26,17 @@ 'templates' : [ { 'A': [ - #Ar-CHO + # Ar-CHO '[O;z2;x0:1]=[C;D2;x1;z2:2][C;a;M]' ], 'B': [ - #Urea + # Urea '[N;D1;x0;z1:3][C;D3;x3;z2:4](=[O,S;M])[N;D1;x0;z1:5]', ], 'C': [ - #β-Dicarbonyl + # β-Dicarbonyl '[O;z2;x0:6]=[C;D3;x1;z2:7][C;D2;x0;z1:8][C;D3;x2;z2;M](=[O;z2;x0;M])[O;D2;x0;M]', - #Cyclohexane-1,3-dione + # Cyclohexane-1,3-dione '[O;x0;z2:6]=[C;D3;x1;z2:7][C;D2;x0;z1:8][C;D3;x1,x2;z2;r6;M]=[O;x0;z2;M]' ], 'product': '[A:2]1[A:3][A:4][A:5][A:7]=[A:8]1', diff --git a/chython/reactor/reactions/_bucherer_bergs.py b/chython/reactor/reactions/_bucherer_bergs.py index e99e669c..0eb49f77 100644 --- a/chython/reactor/reactions/_bucherer_bergs.py +++ b/chython/reactor/reactions/_bucherer_bergs.py @@ -26,15 +26,15 @@ 'templates': [ { 'A': [ - #O=CR2 + # O=CR2 '[O;x0;z2:2]=[C;x1;z2:1]' ], 'B': [ - #KCN + # KCN '[N;D1:3]#[C-;D1:4].[K+:5]' ], 'C': [ - #(NH4)2CO3 + # (NH4)2CO3 '[O-:6][C;x3;z2:7](=[O;M])[O-:8].[N+:9].[N+:10]' ], 'product': '[A:1]1[A:4](=[A:6])[A:3][A:7][A:9]1', From 3cdc02d03482ab941e5869abd1e3efe5e2e0df01 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Tue, 24 Feb 2026 17:04:16 +0900 Subject: [PATCH 27/37] New reaction templates added --- chython/reactor/reactions/__init__.py | 10 +++ chython/reactor/reactions/_arndt_eistert.py | 47 ++++++++++++ chython/reactor/reactions/_baeyer_mills.py | 45 ++++++++++++ chython/reactor/reactions/_baeyer_villiger.py | 56 +++++++++++++++ chython/reactor/reactions/_balz_schiemann.py | 45 ++++++++++++ chython/reactor/reactions/_baylis_hillman.py | 45 ++++++++++++ chython/reactor/reactions/_beckmann.py | 71 +++++++++++++++++++ chython/reactor/reactions/_chan_lam.py | 62 ++++++++++++++++ chython/reactor/reactions/_click.py | 49 +++++++++++++ chython/reactor/reactions/_doebner_miller.py | 48 +++++++++++++ chython/reactor/reactions/_eschenmoser.py | 45 ++++++++++++ 11 files changed, 523 insertions(+) create mode 100644 chython/reactor/reactions/_arndt_eistert.py create mode 100644 chython/reactor/reactions/_baeyer_mills.py create mode 100644 chython/reactor/reactions/_baeyer_villiger.py create mode 100644 chython/reactor/reactions/_balz_schiemann.py create mode 100644 chython/reactor/reactions/_baylis_hillman.py create mode 100644 chython/reactor/reactions/_beckmann.py create mode 100644 chython/reactor/reactions/_chan_lam.py create mode 100644 chython/reactor/reactions/_click.py create mode 100644 chython/reactor/reactions/_doebner_miller.py create mode 100644 chython/reactor/reactions/_eschenmoser.py diff --git a/chython/reactor/reactions/__init__.py b/chython/reactor/reactions/__init__.py index b95ced8c..2bbfead2 100644 --- a/chython/reactor/reactions/__init__.py +++ b/chython/reactor/reactions/__init__.py @@ -50,6 +50,16 @@ from ._gewald import template as gewald_template from ._petasis import template as petasis_template from ._pfitzinger import template as pfitzinger_template +from ._arndt_eistert import template as arndt_eistert_template +from ._baeyer_villiger import template as baeyer_villiger_template +from ._baeyer_mills import template as baeyer_mills_template +from ._balz_schiemann import template as balz_schiemann_template +from ._baylis_hillman import template as baylis_hillman_template +from ._beckmann import as beckmann_template +from ._chan_lam import as chan_lam_template +from ._click import as click_template +from ._doebner_miller import as doebner_miller_template +from ._eschenmoser import as eschenmoser_template from ..reactor import Reactor, fix_mapping_overlap from ... import smarts, ReactionContainer, MoleculeContainer diff --git a/chython/reactor/reactions/_arndt_eistert.py b/chython/reactor/reactions/_arndt_eistert.py new file mode 100644 index 00000000..9fd5b6b6 --- /dev/null +++ b/chython/reactor/reactions/_arndt_eistert.py @@ -0,0 +1,47 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name' : 'Arndt-Eistert Synthesis', + 'description': 'Formation of homologated carboxylic acids by reaction of the activated carboxylic acids with diazomethane', + 'templates': [ + { + 'A': [ + # Ar-COOH + '[O;x0;z2;M]=[C;x2:1]([O;M])[C;a:2]', + # Alk-COOH + '[O;x0;z2;M]=[C;x2:1]([O;M])[C;z1:2]' + ], + 'B': [ + # CH2N2 + '[C;x1;z2:3]=[N+;x1:4]=[N-;x1:5]' + ], + 'product': '[A:2][A:3][A:1]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': '[A:4][A:5]' + } + } + ], + 'alerts':[] +} diff --git a/chython/reactor/reactions/_baeyer_mills.py b/chython/reactor/reactions/_baeyer_mills.py new file mode 100644 index 00000000..57cf27c1 --- /dev/null +++ b/chython/reactor/reactions/_baeyer_mills.py @@ -0,0 +1,45 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name' : 'Baeyer-Mills Reaction', + 'description': 'Aniline and a nitrosoarene to produce azobenzenes', + 'templates': [ + { + 'A': [ + # Ar-N=O + '[N;D2;x1;z2:1](=[O;x1;z2:2])[C;a;M]' + ], + 'B': [ + # Ar-NH2 + '[N;D1;x0;z1:3][C;a;M]' + ], + 'product': '[A:1]=[A:3]', + 'alerts': [], + 'ufe':{ + 'A':'[A:1][A:2]', + 'B': '[A:3][At;M]' + } + } + ], + 'alerts' : [] +} diff --git a/chython/reactor/reactions/_baeyer_villiger.py b/chython/reactor/reactions/_baeyer_villiger.py new file mode 100644 index 00000000..c976706a --- /dev/null +++ b/chython/reactor/reactions/_baeyer_villiger.py @@ -0,0 +1,56 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Baeyer-Villiger Oxidation', + 'description': 'Ketones into esters using mCPBA or H2O2', + 'templates': [ + { + 'A': [ + # Ar-Ketone + '[O;z2;x0;M]=[C;D3;x1;z2:1]([C;z1;M])[C;a:2]', + '[O;z2;x0;M]=[C;D3;x1;z2:1]([C;a;M])[C;z1:2]', + # Alk-Ketone + '[O;z2;x0;M]=[C;D3;x1;z2:1]([C;z1;M])[C;D3,D2;z1,z2:2]', + # Alk-CHO + '[O;z2;x0;M]=[C;D2;x1;z2:1][C;D3,D2;x0,x1,x2;z1,z2:2]', + # Ar-CHO + '[O;z2;x0;M]=[C;D2;x1;z2:1][C;a:2]', + # Cyclic-Ketone + '[O;z2;x0;M]=[C;D3;x1;z2:1]([C;D2;x0,x1;z1;r4,r5,r6,r7,r8;M])[C;D2,D3;x0;z1;r4,r5,r6,r7,r8:2]' + ], + 'B': [ + # mCPBA + '[O;D1;x1;z1:3][O;D2;x1;z1:4][C;x2;z2:5](=[O;z2;x0:6])[C;a:7]', + # H2O2 + '[O;D1:3][O;D1:4]' + ], + 'product': '[A:2][A:3][A:1]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': '[A:5][A:5][A:6]' + } + } + ], + 'alerts':[] +} diff --git a/chython/reactor/reactions/_balz_schiemann.py b/chython/reactor/reactions/_balz_schiemann.py new file mode 100644 index 00000000..ac5facff --- /dev/null +++ b/chython/reactor/reactions/_balz_schiemann.py @@ -0,0 +1,45 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Balz-Schiemann Reaction', + 'description': 'Fluoroarene formation from anilines using HBF4', + 'templates': [ + { + 'A': [ + # Ar-NH2 + '[N;D1;x0;z1:1][C;a:2]' + ], + 'B': [ + # HBF4 + '[H+:3].[B-;D4;x4;z1:4][F:5]' + ], + 'product': '[A:2]-[A:5]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': '[A:3][A:4]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_baylis_hillman.py b/chython/reactor/reactions/_baylis_hillman.py new file mode 100644 index 00000000..f3273420 --- /dev/null +++ b/chython/reactor/reactions/_baylis_hillman.py @@ -0,0 +1,45 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Baylis-Hillman Reaction', + 'description': 'Activated alkene and an aldehyde to β-hydroxy-α-methylene carbonyl compound', + 'templates': [ + { + 'A': [ + # R-CHO + '[O;z2;x0:1]=[C;D1,D2;x1;z2:2]' + ], + 'B': [ + # Activated alkene + '[C;x0;z2;M]=[C;D2;x0;z2:3][C,S;x1,x2;z2;M]' + ], + 'product': '[A:1][A:2]-[A:3]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': '[A:3][At;M]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_beckmann.py b/chython/reactor/reactions/_beckmann.py new file mode 100644 index 00000000..6ce18d8a --- /dev/null +++ b/chython/reactor/reactions/_beckmann.py @@ -0,0 +1,71 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Beckmann Rearrangement', + 'description': 'Aldehyde or Ketone convert to amide', + 'templates': [ + # Ketone + { + 'A': [ + # Alk-C(=O)-Ar + '[O;z2;x0;M]=[C;D3;x1;z2:1]([C;z1;M])[C;a:2]', + # Ar-C(=O)-Ar + '[O;z2;x0;M]=[C;D3;x1;z2:1]([C;a;M])[C;a:2]', + # Alk-C(=O)-Subs-Alk + '[O;z2;x0;M]=[C;D3;x1;z2:1]([C;z1;M])[C;D3;z1:2]', + # Alk-C(=O)-Alk + '[O;z2;x0;M]=[C;D3;x1;z2:1]([C;z1;M])[C;z1:2]' + + ], + 'B': [ + # NH4OH + '[N+;z1:3].[O-:4]' + ], + 'product': '[A:1][A:3][A:2]', + 'alerts': [], + 'ufe':{ + 'A': 2, + 'B': 4 + } + }, + # Aldehyde + { + 'A': [ + # R-CHO + '[O;z2;x0;M]=[C;D2;x1;z2:1]' + + ], + 'B': [ + # NH4OH + '[N+;z1:3].[O-:4]' + ], + 'product': '[A:1][A:3]', + 'alerts': [], + 'ufe':{ + 'A': 2, + 'B': 4 + } + }, + ], + 'alerts':[] +} diff --git a/chython/reactor/reactions/_chan_lam.py b/chython/reactor/reactions/_chan_lam.py new file mode 100644 index 00000000..54cdd568 --- /dev/null +++ b/chython/reactor/reactions/_chan_lam.py @@ -0,0 +1,62 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Chan-Lam Reaction', + 'description': 'Cross-coupling reaction between an aryl or alkyl boronic acid and an amine or alcohol', + 'templates': [ + { + 'A': [ + # Ar-NH2 + '[N;D1;x0;z1:1][C;a;M]', + # Alk2NH + '[N;D2;x0;z1:1]([C;z1;x1;M])[C;z1;x1;M]', + # Pyrrole + '[N;h1;a;r5:1]:[C;a;r6;M]', + # Lactom Ring-NH, + '[N;D2;x0;z1:1]([C;z2;x2;M])[C;z1;x1;M]', + # O=C-NH2 + '[N;D1;x0;z1:1][C;z2;x2;M]=[O;x0;z2;M]', + # RCOOH + '[O;x0;z2;M]=[C;x2;M][O;D1:1]' + ], + 'B': [ + # Ar-B + '[B;D3;x2;z1:3]([O:4])([O:5])-[C;a:2]', + # C=C-B, [N,O]C=C-B, C=C([N,O])-B + '[B;D3;x2;z1:3]([O:4])([O:5])-[C;x1,x2;z2:2]=[C;x0,x1;z2;M]', + # B-C#C + '[B;D3;x2;z1:3]([O:4])([O:5])-[C;D2;x1;z3:2]', + # B-C(alk) + '[B;D3;x2;z1:3]([O:4])([O:5])-[C;x1,x2;z1:2]' + + ], + 'product': '[A:1]-[A:2]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': '[A:3][At;M]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_click.py b/chython/reactor/reactions/_click.py new file mode 100644 index 00000000..23512ecd --- /dev/null +++ b/chython/reactor/reactions/_click.py @@ -0,0 +1,49 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Click Reaction', + 'description' : 'Azide-alkyne cycloaddition reaction', + 'templates' : [ + { + 'A': [ + # N=N=N-Ar + '[N-;D1;x1;z2:1]=[N+;D2;x2;z3:2]=[N;D2;x1;z2:3][C;a;M]', + # N=N=N-Alk + '[N-;D1;x1;z2:1]=[N+;D2;x2;z3:2]=[N;D2;x1;z2:3][C;x1;z1;M]' + ], + 'B': [ + # C#C-Ar + '[C;x0;z3:5]#[C;x0:4][C;a;M]', + # C#C-Alk + '[C;x0;z3:5]#[C;x0:4][C;x0;z1;M]' + ], + 'product': '[A:1]1=[A:2]-[A:3]-[A:5]=[A:4]1', + 'alerts' : [], + 'ufe' : { + 'A': '[A:1][A:2][A:3][At;M]', + 'B': '[A:4][A:5][At;M]' + } + } + ], + 'alerts' : [] +} diff --git a/chython/reactor/reactions/_doebner_miller.py b/chython/reactor/reactions/_doebner_miller.py new file mode 100644 index 00000000..94d8fa58 --- /dev/null +++ b/chython/reactor/reactions/_doebner_miller.py @@ -0,0 +1,48 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Doebner-Miller Reaction', + 'description': 'Ondensation of an aniline or acetanilide with an α,β-unsaturated carbonyl to quinolines', + 'templates': [ + { + 'A': [ + # α,β-unsaturated carbonyl + '[O;z2;x0:1]=[C;z2;x1:2][C;z2;x0:3]=[C;D2;z2;x0:4]' + + ], + 'B': [ + # Aniline + '[N;D1;x0;z1:5][C;a;M]:[C;a;D2:6]', + # Acetanilide + '[N;D2;x0;z1:5]([C;x2;z2:7]=[O:8])[C;a;M]:[C;a;D2:6]' + ], + 'product': '[A:5]=[A:4][A:3]=[A:2][A:6]', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:2]', + 'B': '[A:3][At;M]' + } + } + ], + 'alerts' : [] +} diff --git a/chython/reactor/reactions/_eschenmoser.py b/chython/reactor/reactions/_eschenmoser.py new file mode 100644 index 00000000..fbd0048f --- /dev/null +++ b/chython/reactor/reactions/_eschenmoser.py @@ -0,0 +1,45 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name' : 'Eschenmoser Coupling', + 'description': 'S-alkylation of thioamides and gives enamine products', + 'templates': [ + { + 'A': [ + # S=C-N + '[S;D1;x0;z2:1]=[C;D3;x2;z2:2][N;x0;z1;M]' + ], + 'B': [ + # Br-Alk + '[Br;D1:3]-[C;D2,D3;x1;z1:4]' + ], + 'product': '[A:2]=[A:4]', + 'alerts': [], + 'ufe':{ + 'A': 1, + 'B': '[A:3]' + } + } + ], + 'alerts' : [] +} From a876dde2a1bceebb537bc4d053d837be7be82ff2 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Tue, 24 Feb 2026 17:14:41 +0900 Subject: [PATCH 28/37] init.py updated --- chython/reactor/reactions/__init__.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/chython/reactor/reactions/__init__.py b/chython/reactor/reactions/__init__.py index 2bbfead2..e081eac0 100644 --- a/chython/reactor/reactions/__init__.py +++ b/chython/reactor/reactions/__init__.py @@ -55,11 +55,11 @@ from ._baeyer_mills import template as baeyer_mills_template from ._balz_schiemann import template as balz_schiemann_template from ._baylis_hillman import template as baylis_hillman_template -from ._beckmann import as beckmann_template -from ._chan_lam import as chan_lam_template -from ._click import as click_template -from ._doebner_miller import as doebner_miller_template -from ._eschenmoser import as eschenmoser_template +from ._beckmann import template as beckmann_template +from ._chan_lam import template as chan_lam_template +from ._click import template as click_template +from ._doebner_miller import template as doebner_miller_template +from ._eschenmoser import template as eschenmoser_template from ..reactor import Reactor, fix_mapping_overlap from ... import smarts, ReactionContainer, MoleculeContainer From ecb3ec9043ed57c9bbcacf42eea9c2654852c710 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Wed, 25 Feb 2026 12:08:33 +0900 Subject: [PATCH 29/37] New reaction template added --- chython/reactor/reactions/__init__.py | 10 ++++ .../reactor/reactions/_ester_hydrolysis.py | 47 +++++++++++++++ chython/reactor/reactions/_fischer_indole.py | 50 ++++++++++++++++ chython/reactor/reactions/_gould_jacobs.py | 45 ++++++++++++++ chython/reactor/reactions/_hayashi_miyaura.py | 47 +++++++++++++++ chython/reactor/reactions/_knorr_quinoline.py | 45 ++++++++++++++ .../reactor/reactions/_olefin_metathesis.py | 59 +++++++++++++++++++ .../reactor/reactions/_paal_knorr_pyrrole.py | 47 +++++++++++++++ chython/reactor/reactions/_perkin.py | 45 ++++++++++++++ chython/reactor/reactions/_pictet_spengler.py | 45 ++++++++++++++ chython/reactor/reactions/_prins_pinacol.py | 47 +++++++++++++++ 11 files changed, 487 insertions(+) create mode 100644 chython/reactor/reactions/_ester_hydrolysis.py create mode 100644 chython/reactor/reactions/_fischer_indole.py create mode 100644 chython/reactor/reactions/_gould_jacobs.py create mode 100644 chython/reactor/reactions/_hayashi_miyaura.py create mode 100644 chython/reactor/reactions/_knorr_quinoline.py create mode 100644 chython/reactor/reactions/_olefin_metathesis.py create mode 100644 chython/reactor/reactions/_paal_knorr_pyrrole.py create mode 100644 chython/reactor/reactions/_perkin.py create mode 100644 chython/reactor/reactions/_pictet_spengler.py create mode 100644 chython/reactor/reactions/_prins_pinacol.py diff --git a/chython/reactor/reactions/__init__.py b/chython/reactor/reactions/__init__.py index e081eac0..5672d5da 100644 --- a/chython/reactor/reactions/__init__.py +++ b/chython/reactor/reactions/__init__.py @@ -60,6 +60,16 @@ from ._click import template as click_template from ._doebner_miller import template as doebner_miller_template from ._eschenmoser import template as eschenmoser_template +from ._ester_hydrolysis import template as ester_hydrolysis_template +from ._fischer_indole import template as fischer_indole_template +from ._gould_jacobs import template as gould_jacobs_template +from ._hayashi_miyaura import template as hayashi_miyaura_template +from ._knorr_quinoline import template as knorr_quinoline_template +from ._olefin_metathesis import template as olefin_metathesis_template +from ._paal_knorr_pyrrole import template as paal_knorr_pyrrole_template +from ._perkin import template as perkin_template +from ._pictet_spengler import template as pictet_spengler_template +from ._prins_pinacol import template as prins_pinacol_template from ..reactor import Reactor, fix_mapping_overlap from ... import smarts, ReactionContainer, MoleculeContainer diff --git a/chython/reactor/reactions/_ester_hydrolysis.py b/chython/reactor/reactions/_ester_hydrolysis.py new file mode 100644 index 00000000..d4f4eda0 --- /dev/null +++ b/chython/reactor/reactions/_ester_hydrolysis.py @@ -0,0 +1,47 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Ester Hydrolysis', + 'description': 'Ester to carboxylic acid using NaOH or KOH', + 'templates': [ + { + 'A': [ + # Ester + '[O;z2;x0;M]=[C;D3;x2;z2:1][O;D2;x0:2]' + ], + 'B': [ + # Base_NaOH + '[Na+:3].[O-;h1:4]', + # Base_KOH + '[K+:3].[O-;h1:4]' + ], + 'product': '[A:1]-[A:4]', + 'alerts': [], + 'ufe': { + 'A': 2, + 'B': '[A:3]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_fischer_indole.py b/chython/reactor/reactions/_fischer_indole.py new file mode 100644 index 00000000..c789a65b --- /dev/null +++ b/chython/reactor/reactions/_fischer_indole.py @@ -0,0 +1,50 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Fischer Indole Synthesis', + 'description': 'Cyclization of arylhydrazones woth aldehyde or ketone to indoles', + 'templates': [ + { + 'A': [ + # Phenylhydrazine + '[C;a:1]:[C;a;M][N;x1;z1:2][N;D1;x1;z1:3]' + + ], + 'B': [ + # Alk-C=O + '[O;D1;z2;x0:4]=[C;D3;x1;z2:5]([C;z1;x0;M])[C;D2,D3;z1;x0:6]', + # Alk-CHO + '[O;D1;z2;x0:4]=[C;D2;x1;z2:5][C;D2,D3;z1;x0:6]', + # Alk-OH + '[O;D1;x0;z1:4][C;D3;x1;z1:5]([C;z1;x0;M])[C;D2;z1;x0:6]' + ], + 'product': '[A:2][A:5]=[A:6][A:1]', + 'alerts': [], + 'ufe':{ + 'A': '[A:1][A:2][A:3]', + 'B': '[A:4][A:5][A:6]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_gould_jacobs.py b/chython/reactor/reactions/_gould_jacobs.py new file mode 100644 index 00000000..d49440ee --- /dev/null +++ b/chython/reactor/reactions/_gould_jacobs.py @@ -0,0 +1,45 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Gould–Jacobs Reaction', + 'description': 'Anilines and Diethyl ethoxymethylenemalonate to quinolones', + 'templates': [ + { + 'A': [ + # Ar-NH2 + '[N;D1;x0;z1:1][C;a;M]:[C;a;D2:2]' + ], + 'B': [ + # Diethyl ethoxymethylenemalonate + '[C;x0;z1:3][C;x1;z1:4][O;x0;z1:5][C;x1;z2:6]=[C;D3;x0;z2:7]([C;x2;z2;M])[C;x2;z2:8]([O;x0;z1:9])=[O;M]' + ], + 'product': '[A:1][A:6]=[A:7][A:8][A:2]', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:2]', + 'B': '[A:3][A:4]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_hayashi_miyaura.py b/chython/reactor/reactions/_hayashi_miyaura.py new file mode 100644 index 00000000..7f356e09 --- /dev/null +++ b/chython/reactor/reactions/_hayashi_miyaura.py @@ -0,0 +1,47 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Hayashi-Miyaura_Reaction', + 'description': 'Aryl- or Alkenyl-boronic acids to α,β-unsaturated ketones', + 'templates': [ + { + 'A': [ + # α,β-unsaturated ketone + '[O;z2;x0;M]=[C;D3;z2;x1,x2;M][C;z2;x0:1]=[C;D2;z2;x0,x1:2]' + ], + 'B': [ + # Ar-B + '[B;D3;x2;z1:4]([O:5])([O:6])-[C;a:3]', + # C=C-B, [N,O]C=C-B, C=C([N,O])-B + '[B;D3;x2;z1:4]([O:5])([O:6])-[C;x1,x2;z2:3]=[C;x0,x1;z2;M]' + ], + 'product': '[A:1][A:2]-[A:3]', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:2]', + 'B': '[A:3][At;M]' + } + } + ], + 'alerts' : [] +} diff --git a/chython/reactor/reactions/_knorr_quinoline.py b/chython/reactor/reactions/_knorr_quinoline.py new file mode 100644 index 00000000..e56cebbf --- /dev/null +++ b/chython/reactor/reactions/_knorr_quinoline.py @@ -0,0 +1,45 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name' : 'Knorr Quinoline Synthesis', + 'description': 'Anilines and β-keto esters to 2-hydroxyquinoline', + 'templates' : [ + { + 'A': [ + # Ar-NH2 + '[N;D1;x0;z1:1][C;a;M]:[C;a;D2:2]' + ], + 'B': [ + # ß-ketoester + '[O;z2;x0:8]=[C;D3;x1;z2:7][C;x0;z1:6][C;D3;x2;z2:4](=[O:3])[O;D2;x0:5]' + ], + 'product': '[A:1]=[A:4]([A:3])[A:6]=[A:7][A:2]', + 'alerts': [], + 'ufe': { + 'A': '[A:1][A:2]', + 'B': '[A:5][A:8]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_olefin_metathesis.py b/chython/reactor/reactions/_olefin_metathesis.py new file mode 100644 index 00000000..f01eb7fb --- /dev/null +++ b/chython/reactor/reactions/_olefin_metathesis.py @@ -0,0 +1,59 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +smarts_A = ['[C;D1;z2;x0:1]=[C;z2;x0:2]' + '[A;M]'*x + '[C;z2;x0:3]=[C;D1;z2;x0:4]' for x in range(2,20)] +smarts_B = ['[C;D1;z2;x0:1]=[C;z2;x0:2][C;z1;x0;M][C;a;M]:[C;a;M]' + '[A;M]'*x + '[C;z2;x0:3]=[C;D1;z2;x0:4]' for x in range(0,20)] +smarts_all = smarts_A + smarts_B +template = { + 'name': 'Olefin Metathesis', + 'description': 'Rearranges the fragments of alkenes and reforming carbon-carbon double bonds', + 'templates': [ + # Intramolecular olefin metathesis (ring-closing metathesis) + { + 'A': smarts_all, + + 'product': '[A:2]=[A:3]', + 'alerts' : [], + 'ufe': { + 'A': '[A:1][A:4]' + } + }, + # Interamolecular olefin metathesis (cross-metathesis) + { + 'A':[ + # C=C + '[C;D1;z2;x0:1]=[C;D2,D3;z2;x0:2]' + ], + 'B': [ + # C=C + '[C;D1;z2;x0:3]=[C;D2,D3;z2;x0:4]' + ], + 'product': '[A:2]=[A:4]', + 'alerts' : [], + 'ufe': { + 'A': 1, + 'B': 3 + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_paal_knorr_pyrrole.py b/chython/reactor/reactions/_paal_knorr_pyrrole.py new file mode 100644 index 00000000..c9fa9320 --- /dev/null +++ b/chython/reactor/reactions/_paal_knorr_pyrrole.py @@ -0,0 +1,47 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Paal Knorr Pyrrole Synthesis', + 'description': '1,4-dicarbonyl compound with a primary amine or ammonia to pyrrole', + 'templates': [ + { + 'A': [ + # 1,4-dicarbonyl + '[O;x0;z2:2]=[C;x1;z2:1][C;x0;z1:3][C;x0;z1:4][C;x1;z2:5]=[O;x0;z2:6]' + ], + 'B': [ + # Ar-NH2 + '[N;D1;x0;z1:7][C;a;M]', + # Alk-NH2 + '[N;D1;x0;z1:7][C;z1;x1;M]' + ], + 'product': '[A:1]1=[A:3][A:4]=[A:5][A:7]1', + 'alerts': [], + 'ufe': { + 'A': '[A:2][A:6]', + 'B': 7 + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_perkin.py b/chython/reactor/reactions/_perkin.py new file mode 100644 index 00000000..b8413be6 --- /dev/null +++ b/chython/reactor/reactions/_perkin.py @@ -0,0 +1,45 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Perkin Reaction', + 'description': 'Condensation of an aromatic aldehyde and an acid anhydride to α,β-unsaturated aromatic acid', + 'templates': [ + { + 'A': [ + # Ar-CHO + '[O;z2;x0:1]=[C;D2;x1;z2:2][C;a;M]' + ], + 'B': [ + # Acid anhydride + '[C;D1;x0;z1:3][C;x2;z2:4](=[O;M])[O;x0;z1:5][C;x2;z2:6](=[O:7])[C;x0;z1:8]' + ], + 'product': '[A:2]=[A:3][A:4][A:5]', + 'alerts': [], + 'ufe': { + 'A': '[A:1]', + 'B': '[A:6][A:7]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_pictet_spengler.py b/chython/reactor/reactions/_pictet_spengler.py new file mode 100644 index 00000000..96628888 --- /dev/null +++ b/chython/reactor/reactions/_pictet_spengler.py @@ -0,0 +1,45 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Pictet–Spengler Reaction', + 'description': 'β-arylethylamine undergoes condensation with an aldehyde or ketone followed by ring closure', + 'templates': [ + { + 'A': [ + # β-arylethylamine + '[N;D1,D2;x0;z1:1][C;x1;z1;M][C;x0;z1;M][C;a;M]:[C;a;D2:2]' + ], + 'B': [ + # Carbonyl + '[O;z2;x0:3]=[C;D1,D2,D3;x1;z2:4]' + ], + 'product': '[A:2][A:4]-[A:1]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': '[A:3]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_prins_pinacol.py b/chython/reactor/reactions/_prins_pinacol.py new file mode 100644 index 00000000..73a168e0 --- /dev/null +++ b/chython/reactor/reactions/_prins_pinacol.py @@ -0,0 +1,47 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Prins Pinacol Rearrangement', + 'description': 'Substituted Alkene and aldehyde in the presence of a Lewis acid to form a cyclic compound', + 'templates': [ + { + 'A': [ + # Alk-OH-C=C + '[O;D1;x0;z1:1][C;x1;z1;M][C;x0;z1;M][C;x0;z2:2](=[C;x0;z2:3])[C;D4;x1;z1:4]([C;x0;z1:6])[O;D1;x0;z1:5]', + # Ar-OH-C=C + '[O;D1;x0;z1:1][C;x1;z1;M][C;x0;z1;M][C;x0;z2:2](=[C;x0;z2:3])[C;D4;x1;z1:4]([C;a:6])[O;D1;x0;z1:5]' + ], + 'B' : [ + # Ar-CHO + '[O;x0;z2:8]=[C;D2;x1;z2:7][C;a;M]' + ], + 'product':'[A:1][A:7][A:3][A:2]([A:6])[A:4]=[A:5]', + 'alerts':[], + 'ufe': { + 'A': '[A:1][A:3][A:5]', + 'B': 8 + } + } + ], + 'alerts':[] +} From 7503fae699c18d7deb57d865deff9289ed17bd4d Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Wed, 25 Feb 2026 13:11:03 +0900 Subject: [PATCH 30/37] New reaction templates added --- chython/reactor/reactions/__init__.py | 10 +++ chython/reactor/reactions/_reformatsky.py | 47 ++++++++++ .../reactor/reactions/_riley_oxidations.py | 85 +++++++++++++++++++ chython/reactor/reactions/_sandmayer.py | 49 +++++++++++ .../reactor/reactions/_schotten_baumann.py | 57 +++++++++++++ chython/reactor/reactions/_stille_coupling.py | 49 +++++++++++ chython/reactor/reactions/_ullmann.py | 63 ++++++++++++++ chython/reactor/reactions/_wittig.py | 45 ++++++++++ .../reactor/reactions/_wolff_rearrangement.py | 49 +++++++++++ chython/reactor/reactions/_wurtz.py | 45 ++++++++++ chython/reactor/reactions/_wurtz_fittig.py | 45 ++++++++++ 11 files changed, 544 insertions(+) create mode 100644 chython/reactor/reactions/_reformatsky.py create mode 100644 chython/reactor/reactions/_riley_oxidations.py create mode 100644 chython/reactor/reactions/_sandmayer.py create mode 100644 chython/reactor/reactions/_schotten_baumann.py create mode 100644 chython/reactor/reactions/_stille_coupling.py create mode 100644 chython/reactor/reactions/_ullmann.py create mode 100644 chython/reactor/reactions/_wittig.py create mode 100644 chython/reactor/reactions/_wolff_rearrangement.py create mode 100644 chython/reactor/reactions/_wurtz.py create mode 100644 chython/reactor/reactions/_wurtz_fittig.py diff --git a/chython/reactor/reactions/__init__.py b/chython/reactor/reactions/__init__.py index 5672d5da..1652282a 100644 --- a/chython/reactor/reactions/__init__.py +++ b/chython/reactor/reactions/__init__.py @@ -70,6 +70,16 @@ from ._perkin import template as perkin_template from ._pictet_spengler import template as pictet_spengler_template from ._prins_pinacol import template as prins_pinacol_template +from ._reformatsky import template as reformatsky_template +from ._riley_oxidations import template as riley_oxidations_template +from ._sandmayer import template as sandmayer_template +from ._schotten_baumann import template as schotten_baumann_template +from ._stille_coupling import template as stille_coupling_template +from ._ullmann import template as ullmann_template +from ._wittig import template as wittig_template +from ._wolff_rearrangement import template as wolff_rearrangement_template +from ._wurtz import template as wurtz_template +from ._wurtz_fittig import template as wurtz_fittig_template from ..reactor import Reactor, fix_mapping_overlap from ... import smarts, ReactionContainer, MoleculeContainer diff --git a/chython/reactor/reactions/_reformatsky.py b/chython/reactor/reactions/_reformatsky.py new file mode 100644 index 00000000..7015722f --- /dev/null +++ b/chython/reactor/reactions/_reformatsky.py @@ -0,0 +1,47 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Reformatsky Reaction', + 'description': 'Condenses aldehydes or ketones, with α-halo esters', + 'templates' : [ + { + 'A': [ + # Alk-Ketone + '[O;D1;x0;z2:1]=[C;D3;x1;z2:2]([C;z1;x0;M])', + # Ar-CHO + '[O;D1;x0;z2:1]=[C;D2;x1;z2:2][C;a;M]' + ], + 'B': [ + # α-halo esters + '[Cl,Br,I;D1:3][C;x1;z1:4][C;x2;z2;M](=[O;M])[O;x0;z1;M]' + ], + 'product': '[A:1][A:2]-[A:4]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': '[A:2]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_riley_oxidations.py b/chython/reactor/reactions/_riley_oxidations.py new file mode 100644 index 00000000..e6409506 --- /dev/null +++ b/chython/reactor/reactions/_riley_oxidations.py @@ -0,0 +1,85 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Riley Oxidations', + 'description': 'Oxidation of allylic C-H bonds with selenium oxide', + 'templates': [ + # Template 1: Alkene group(R-C=C-R) + { + 'A':[ + # R-C(R)=C + '[C;D1;z1;x0:1][C;D3;z2;x0;M]=[C;z2;M]', + # R-C=C + '[C;D1;z1;x0:1][C;D2;z2;M]=[C,O;z2;M]', + # C-Ar + '[C;D1;z1;x0:1]-[C;a;M]' + ], + 'B': [ + # SeO2 + '[O;D1;z2;x1:2]=[Se;z3;x2:3]=[O;D1;z2;x1:4]' + ], + 'product': '[A:1]=[A:2]', + 'alerts': [], + 'ufe':{ + 'A': '[A:1][At;M]', + 'B': '[A:2][A:3][A:4]' + } + }, + # Template 2: Alkyne group(R-C#C-R) + { + 'A':[ + # RC#CR + '[C;D2;z3;x0:1]#[C;D2;z3;x0:2]' + ], + 'B': [ + # SeO2 + '[O;D1;z2;x1:3]=[Se;z3;x2:4]=[O;D1;z2;x1:5]' + ], + 'product': '[A:3]=[A:1][A:2]=[A:5]', + 'alerts': [], + 'ufe':{ + 'A': '[A:1][At;M]', + 'B': '[A:2][A:3][A:4]' + } + }, + # Template 3: Alkyne group(R-C#C-H) + { + 'A':[ + # RC#CH + '[C;D2;z3;x0:1]#[C;D1;z3;x0:2]' + + ], + 'B': [ + # SeO2 + '[O;D1;z2;x1:3]=[Se;z3;x2:4]=[O;D1;z2;x1:5]' + ], + 'product': '[A:3]=[A:1][A:2]([O])=[A:5]', + 'alerts': [], + 'ufe':{ + 'A': '[A:1][At;M]', + 'B': '[A:2][A:3][A:4]' + } + } + ], + 'alerts':[] +} diff --git a/chython/reactor/reactions/_sandmayer.py b/chython/reactor/reactions/_sandmayer.py new file mode 100644 index 00000000..4ee18526 --- /dev/null +++ b/chython/reactor/reactions/_sandmayer.py @@ -0,0 +1,49 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Sandmayer Reaction', + 'description': 'Aryl amine into an aryl halide or cyanide using copper', + 'templates': [ + { + 'A' : [ + # Ar-NH2 + '[N;D1;x0;z1:1][C;a:2]' + ], + 'B': [ + # Cu-X + '[Cl,Br;D1:3]-[Cu:4]', + # KI + '[I-;D1:3]-[K+:4]', + # Cu-CN + '[N;D1;z3;x0;M]#[C;D2;x2:3]-[Cu:4]' + ], + 'product':'[A:3]-[A:2]', + 'alerts':[], + 'ufe': { + 'A': '[A:1]', + 'B': '[A:4]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_schotten_baumann.py b/chython/reactor/reactions/_schotten_baumann.py new file mode 100644 index 00000000..726481a1 --- /dev/null +++ b/chython/reactor/reactions/_schotten_baumann.py @@ -0,0 +1,57 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Schotten Baumann Reaction', + 'description': 'C-N and C-O coupling reaction', + 'templates': [ + { + 'A': [ + # Alk-acid Hal + '[Cl,Br,I;D1:1][C;x2;z2:2](=[O;M])[C;x0;z1;M]', + # Ar-acid Hal + '[Cl,Br,I;D1:1][C;x2;z2:2](=[O;M])[C;a;M]' + ], + 'B': [ + # Ar-NH2 + '[N;D1;x0;z1:3][C;a;M]', + # Alk-NH2 + '[N;D1;x0;z1:3][C;z1;x1;M]', + # Alk-NH-Ar + '[N;D2;x0;z1:3]([C;a;M])[C;z1;x1;M]', + # Alk2NH + '[N;D2;x0;z1:3]([C;z1;x1;M])[C;z1;x1;M]', + # R-OH + '[O;D1;x0;z1:3]-[C;x1;z1;M]', + # Ar-OH + '[O;D1;x0;z1:3][C;a;M]' + ], + 'product': '[A:2]-[A:3]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': '[A:3][At;M]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_stille_coupling.py b/chython/reactor/reactions/_stille_coupling.py new file mode 100644 index 00000000..d3027829 --- /dev/null +++ b/chython/reactor/reactions/_stille_coupling.py @@ -0,0 +1,49 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Stille Coupling Reaction', + 'description': 'C-C bonds between an organotin compound and an organic (sp2) halide', + 'templates' : [ + { + 'A': [ + # X-Ar + '[Cl,Br,I;D1:1][C;a:2]', + # X-sp2 + '[Cl,Br,I;D1:1][C;x1;z2:2]' + ], + 'B': [ + # Alk-Sn-Bu3 + '[Sn;x0;z1:3][C;x1;z2:4]=[C;x0,x1;z2;M]', + # Ar-Sn-Bu3 + '[Sn;x0;z1:3][C;a:4]' + ], + 'product': '[A:2]-[A:4]', + 'alerts':[], + 'ufe':{ + 'A': 1, + 'B': '[A:4][At;M]' + } + }, + ], + 'alerts':[] +} diff --git a/chython/reactor/reactions/_ullmann.py b/chython/reactor/reactions/_ullmann.py new file mode 100644 index 00000000..08ae985b --- /dev/null +++ b/chython/reactor/reactions/_ullmann.py @@ -0,0 +1,63 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Ullmann Reactions', + 'description': 'Synthesis of symmetric biaryls C–C, C–O and C-S coupling reaction', + 'templates': [ + # Template 1: Ullmann C–C Coupling + { + 'A': [ + # Hal-Ar + '[Cl,Br,I;D1:1][C;a:2]' + ], + 'B': [ + # Hal-Ar + '[Cl,Br,I;D1:3][C;a:4]' + ], + 'product': '[A:2]-[A:4]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': 3 + } + }, + # Template 2: Ullmann Ether (C–O) Coupling + { + 'A': [ + # Hal-Ar + '[Cl,Br,I;D1:1][C;a:2]' + ], + 'B': [ + # Ar-OH, Ar-SH + '[O,S;D1;x0;z1:3][C;a;M]' + ], + 'product': '[A:2]-[A:3]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': '[A:3][At:M]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_wittig.py b/chython/reactor/reactions/_wittig.py new file mode 100644 index 00000000..6799d7dc --- /dev/null +++ b/chython/reactor/reactions/_wittig.py @@ -0,0 +1,45 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Wittig Reaction', + 'description': 'Reaction of an aldehyde or ketone with the ylide to alkene', + 'templates': [ + { + 'A': [ + # Carbonyls + '[O;D1;z2;x0:1]=[C;D2,D3;x1;z2:2]' + ], + 'B': [ + # Ylide + '[C;D1,D2;z2:3]=[P:4]([C;a:5])([C;a:6])[C;a:7]' + ], + 'product': '[A:2]=[A:3]', + 'alerts': [], + 'ufe':{ + 'A':1, + 'B': '[A:4][A:5][A:6][A:7]' + } + } + ], + 'alerts': [] +} diff --git a/chython/reactor/reactions/_wolff_rearrangement.py b/chython/reactor/reactions/_wolff_rearrangement.py new file mode 100644 index 00000000..ad8e5da9 --- /dev/null +++ b/chython/reactor/reactions/_wolff_rearrangement.py @@ -0,0 +1,49 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name' : 'Wolff Rearrangement', + 'description': 'Diazoketone in to a ketene and ring constraction', + 'templates': [ + { + 'A': [ + # H-Diazoketone + '[N-;z2;x1:1]=[N+;x1;z3:2]=[C;x1;z2:3][C;x1;z2:4](=[O;M])[H:5]', + # Ar-Diazoketone + '[N-;z2;x1:1]=[N+;x1;z3:2]=[C;x1;z2:3][C;x1;z2:4](=[O;M])[C;a:5]', + # Alk-Diazoketone + '[N-;z2;x1:1]=[N+;x1;z3:2]=[C;x1;z2:3][C;x1;z2:4](=[O;M])[C;z1:5]', + ], + 'B': [ + # CH2OH + '[C;x1;z1;M][O;D1;z1:6]' + ], + 'product': '[A:5][A:3][A:4][A:6]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': '[A:6]' + } + } + ], + 'alerts':[] +} diff --git a/chython/reactor/reactions/_wurtz.py b/chython/reactor/reactions/_wurtz.py new file mode 100644 index 00000000..ab9a4f02 --- /dev/null +++ b/chython/reactor/reactions/_wurtz.py @@ -0,0 +1,45 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Wurtz Reaction', + 'description': 'Coupling of two alkyl halides to form symmetrical alkanes', + 'templates' : [ + { + 'A': [ + # X-Alk + '[Cl,Br,I;D1:1]-[C;D1,D2;x1;z1:2]' + ], + 'B': [ + # X-Alk + '[Cl,Br,I;D1:3]-[C;D1,D2;x1;z1:4]' + ], + 'product': '[A:2]-[A:4]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': 3 + } + } + ], + 'alerts':[] +} diff --git a/chython/reactor/reactions/_wurtz_fittig.py b/chython/reactor/reactions/_wurtz_fittig.py new file mode 100644 index 00000000..ab9a4f02 --- /dev/null +++ b/chython/reactor/reactions/_wurtz_fittig.py @@ -0,0 +1,45 @@ +# -*- coding: utf-8 -*- +# +# Copyright 2022-2024 Ramil Nugmanov +# Copyright 2023 Timur Gimadiev +# Copyright 2025 Balasubramaniyan Sakthivel +# This file is part of chython. +# +# chython is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with this program; if not, see . +# + + +template = { + 'name': 'Wurtz Reaction', + 'description': 'Coupling of two alkyl halides to form symmetrical alkanes', + 'templates' : [ + { + 'A': [ + # X-Alk + '[Cl,Br,I;D1:1]-[C;D1,D2;x1;z1:2]' + ], + 'B': [ + # X-Alk + '[Cl,Br,I;D1:3]-[C;D1,D2;x1;z1:4]' + ], + 'product': '[A:2]-[A:4]', + 'alerts': [], + 'ufe': { + 'A': 1, + 'B': 3 + } + } + ], + 'alerts':[] +} From c9c2acbcde6dfa309559b6817fd01818b5940782 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Wed, 25 Feb 2026 14:35:13 +0900 Subject: [PATCH 31/37] Wurtz Fittig reaction updated --- chython/reactor/reactions/_wurtz_fittig.py | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/chython/reactor/reactions/_wurtz_fittig.py b/chython/reactor/reactions/_wurtz_fittig.py index ab9a4f02..277c2d0a 100644 --- a/chython/reactor/reactions/_wurtz_fittig.py +++ b/chython/reactor/reactions/_wurtz_fittig.py @@ -21,20 +21,20 @@ template = { - 'name': 'Wurtz Reaction', - 'description': 'Coupling of two alkyl halides to form symmetrical alkanes', + 'name':'Wurtz Fittig reaction', + 'description': 'Coupling of aryl halide and alkyl halide to form the substituted aromatic compounds', 'templates' : [ { - 'A': [ - # X-Alk - '[Cl,Br,I;D1:1]-[C;D1,D2;x1;z1:2]' - ], - 'B': [ + 'A': [ + # X-Ar + '[Cl,Br,I;D1:1]-[C;a:2]' + ], + 'B': [ # X-Alk '[Cl,Br,I;D1:3]-[C;D1,D2;x1;z1:4]' - ], - 'product': '[A:2]-[A:4]', - 'alerts': [], + ], + 'product': '[A:2]-[A:4]', + 'alerts': [], 'ufe': { 'A': 1, 'B': 3 From 2c8eb3f6da5b07b1c8a355da2bb2c215b40c0073 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Thu, 26 Feb 2026 17:25:25 +0900 Subject: [PATCH 32/37] Baylis-Hillman reaction updated --- chython/reactor/reactions/_baylis_hillman.py | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/chython/reactor/reactions/_baylis_hillman.py b/chython/reactor/reactions/_baylis_hillman.py index f3273420..1d5e90fd 100644 --- a/chython/reactor/reactions/_baylis_hillman.py +++ b/chython/reactor/reactions/_baylis_hillman.py @@ -30,8 +30,12 @@ '[O;z2;x0:1]=[C;D1,D2;x1;z2:2]' ], 'B': [ - # Activated alkene - '[C;x0;z2;M]=[C;D2;x0;z2:3][C,S;x1,x2;z2;M]' + # C=C-EWG + '[C;D1;x0;z2;M]=[C;D2;x0;z2:3][C;x1,x2;z2;M]=[O;M]', + # Alk-C=C-EWG + '[C;x0;z1;M][C;x0;z2;M]=[C;D2;x0;z2:3][C;x1,x2;z2;M]=[O;M]', + # C=C-SO2R + '[C;x0;z2;M]=[C;D2;x1;z2:3][S;x2;z3;M]=[O;M]' ], 'product': '[A:1][A:2]-[A:3]', 'alerts': [], @@ -43,3 +47,4 @@ ], 'alerts': [] } + From 96af31ee2548f0c0d684b06d69aed0aca2e295bb Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Mon, 2 Mar 2026 16:51:31 +0900 Subject: [PATCH 33/37] Eschenmoser Coupling reaction updated --- chython/reactor/reactions/_eschenmoser.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/chython/reactor/reactions/_eschenmoser.py b/chython/reactor/reactions/_eschenmoser.py index fbd0048f..f6245fab 100644 --- a/chython/reactor/reactions/_eschenmoser.py +++ b/chython/reactor/reactions/_eschenmoser.py @@ -22,16 +22,16 @@ template = { 'name' : 'Eschenmoser Coupling', - 'description': 'S-alkylation of thioamides and gives enamine products', + 'description': 'thioamide and an α-halocarbonyl compound to enaminones products', 'templates': [ { 'A': [ - # S=C-N + # S=C-N-R '[S;D1;x0;z2:1]=[C;D3;x2;z2:2][N;x0;z1;M]' ], 'B': [ - # Br-Alk - '[Br;D1:3]-[C;D2,D3;x1;z1:4]' + # Br-CC(=O)-R + '[Br;D1:3]-[C;D2,D3;x1;z1:4][C;x1,x2;z2;M](=[O;M])' ], 'product': '[A:2]=[A:4]', 'alerts': [], From e820a2495af31257d45e38cab125bddd24c59416 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Mon, 2 Mar 2026 17:21:36 +0900 Subject: [PATCH 34/37] Eschenmoser Coupling Reaction updated --- chython/reactor/reactions/_eschenmoser.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/chython/reactor/reactions/_eschenmoser.py b/chython/reactor/reactions/_eschenmoser.py index f6245fab..51f8f50f 100644 --- a/chython/reactor/reactions/_eschenmoser.py +++ b/chython/reactor/reactions/_eschenmoser.py @@ -30,8 +30,12 @@ '[S;D1;x0;z2:1]=[C;D3;x2;z2:2][N;x0;z1;M]' ], 'B': [ - # Br-CC(=O)-R - '[Br;D1:3]-[C;D2,D3;x1;z1:4][C;x1,x2;z2;M](=[O;M])' + # Br-CC(=O)-OR + '[Br;D1:3][C;D2;x1;z1:4][C;x2;z2;M](=[O;M])[O;M]', + # EWG-CBr-EWG + '[O;M][C;x2;z2;M](=[O;M])[C;D3;x1;z1:4]([Br;D1:3])[C;x2;z2;M](=[O;M])[O;M]', + # 3-bromoindolin-2-one + '[Br;D1:3]-[C;D3;x1;z1:4]([C;a;M])[C;x2;z2;M](=[O;M])[N;M]' ], 'product': '[A:2]=[A:4]', 'alerts': [], From 56f326dc57921df96ffa2c7a6e8466ca7aaa1c50 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Tue, 3 Mar 2026 18:38:18 +0900 Subject: [PATCH 35/37] Eschenmoser Coupling reaction updated --- chython/reactor/reactions/_eschenmoser.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/chython/reactor/reactions/_eschenmoser.py b/chython/reactor/reactions/_eschenmoser.py index 51f8f50f..e1c4f885 100644 --- a/chython/reactor/reactions/_eschenmoser.py +++ b/chython/reactor/reactions/_eschenmoser.py @@ -30,12 +30,12 @@ '[S;D1;x0;z2:1]=[C;D3;x2;z2:2][N;x0;z1;M]' ], 'B': [ - # Br-CC(=O)-OR - '[Br;D1:3][C;D2;x1;z1:4][C;x2;z2;M](=[O;M])[O;M]', - # EWG-CBr-EWG + # Br-CC(=O)R + '[Br;D1:3][C;D2;x1;z1:4][C;z2;M]=[O;M]', + # COOR-CBr-COOR '[O;M][C;x2;z2;M](=[O;M])[C;D3;x1;z1:4]([Br;D1:3])[C;x2;z2;M](=[O;M])[O;M]', # 3-bromoindolin-2-one - '[Br;D1:3]-[C;D3;x1;z1:4]([C;a;M])[C;x2;z2;M](=[O;M])[N;M]' + '[Br;D1:3]-[C;D3;x1;z1:4]([C;a;M])[C;x2;z2;M](=[O;M])[N;h1;M]' ], 'product': '[A:2]=[A:4]', 'alerts': [], From 62438b3daa1e5b09d5f8d3342844b3998b8110ab Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Thu, 5 Mar 2026 21:34:20 +0900 Subject: [PATCH 36/37] Paal Knorr Pyrrole Synthesis updated --- chython/reactor/reactions/_paal_knorr_pyrrole.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/chython/reactor/reactions/_paal_knorr_pyrrole.py b/chython/reactor/reactions/_paal_knorr_pyrrole.py index c9fa9320..c76a9368 100644 --- a/chython/reactor/reactions/_paal_knorr_pyrrole.py +++ b/chython/reactor/reactions/_paal_knorr_pyrrole.py @@ -26,7 +26,7 @@ 'templates': [ { 'A': [ - # 1,4-dicarbonyl + # 1,4-diketones '[O;x0;z2:2]=[C;x1;z2:1][C;x0;z1:3][C;x0;z1:4][C;x1;z2:5]=[O;x0;z2:6]' ], 'B': [ From 624b00a27c62513dda001e0e7d85a386651cc813 Mon Sep 17 00:00:00 2001 From: Bala Sakthivel Date: Fri, 6 Mar 2026 14:50:12 +0900 Subject: [PATCH 37/37] Paal Knorr Pyrrole updated --- chython/reactor/reactions/_paal_knorr_pyrrole.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/chython/reactor/reactions/_paal_knorr_pyrrole.py b/chython/reactor/reactions/_paal_knorr_pyrrole.py index c76a9368..7795f113 100644 --- a/chython/reactor/reactions/_paal_knorr_pyrrole.py +++ b/chython/reactor/reactions/_paal_knorr_pyrrole.py @@ -21,7 +21,7 @@ template = { - 'name': 'Paal Knorr Pyrrole Synthesis', + 'name': 'Paal-Knorr Pyrrole Synthesis', 'description': '1,4-dicarbonyl compound with a primary amine or ammonia to pyrrole', 'templates': [ { @@ -36,12 +36,12 @@ '[N;D1;x0;z1:7][C;z1;x1;M]' ], 'product': '[A:1]1=[A:3][A:4]=[A:5][A:7]1', - 'alerts': [], - 'ufe': { - 'A': '[A:2][A:6]', - 'B': 7 - } + 'alerts': [], + 'ufe': { + 'A': '[A:2][A:6]', + 'B': 7 } + } ], 'alerts': [] }