Add support for parsing custom CIF files as PLINDER systems#105
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Add support for parsing custom CIF files as PLINDER systems#105
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yusuf1759
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Apr 8, 2025
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* feat: update crystal mates detection, bugfix * chore: clean up docs * chore: fix test values
* upgrade to numpy 2 * upgrade openstructure, networkit * fix: python 3.12 support * fix: force LD_LIBRARY_PATH to conda * chore: update development.md * Proxima (formerly VantAI) * test: update tests for updated call signatures * Update tests/core/test_core_system.py * Update tests/test_annotations.py --------- Co-authored-by: Thomas Duignan <thomas.j.duignan@gmail.com> Co-authored-by: Tom Duignan <tjduigna@users.noreply.github.com>
| edi.UpdateICS() | ||
| ligands = entry._collect_ligands_from_biounit( | ||
| biounit, | ||
| "1", # TODO: @JAY - is this necessary to be different from `from_cif_file` ? |
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@Ninjani could you review is all the custom changes compared to from_cif_file are important to be different. Maybe we can refactor for it to be closer aligned and reuse more code?
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Entry.from_custom_cif_filefrom_custom_cif_file@NinjaniCloses #102
Removed from TODO for a later PR: