Skip to content
#

3d-molecules

Star

Here are 2 public repositories matching this topic...

Islamomar-1 / ShapePharm3D

Star 2

3D pharmacophore-conditioned molecular diffusion with an E(3)-equivariant EGNN backbone. Generates shape-complementary, drug-like molecules conditioned on pharmacophore point clouds and PMI/SSD shape descriptors. Inspired by ShEPhERD (Adams et al., ICLR Oral 2025). PyTorch · e3nn · RDKit.

deep-learning cheminformatics pytorch computational-chemistry drug-discovery rdkit molecular-design generative-models pharmacophore geometric-deep-learning graph-neural-networks diffusion-models molecular-generation egnn e3nn equivariant-neural-networks 3d-molecules shape-based-design scaffold-hopping bioisostere
  • Updated Jun 29, 2026

Improve this page

Add a description, image, and links to the 3d-molecules topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the 3d-molecules topic, visit your repo's landing page and select "manage topics."

Learn more