Update aa_residues_substructures_explicit_bond_orders_with_caps_expli… #1729
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#1728) * Update aa_residues_substructures_explicit_bond_orders_with_caps_explicit_connectivity.json * Update _cif_to_substructure_dict.py Updated cif to substructure to generate CYM substructure * Update _cif_to_substructure_dict.py RDKitToolkitWrapper()._validate_custom_substructures() actually requires Dict[str, List[str]] * Update aa_residues_substructures_explicit_bond_orders_with_caps_explicit_connectivity.json Updated list of aa_residues_substructures obtained with new code * Update rdkit_wrapper.py Fixed typo in the _validate_custom_substructures docstring
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Hmm, the tests with the RDKit backend are passing, so my previous "it doesn't work" comment was my fault/an issue with my local setup. However the OpenEye tests are failing (seems to be a common theme... looks like the OE backend is treating it like CYX and making the sulfur neutral, leading to a radical error). Let me kick this around a little and see what I can do. |
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Ah, and it turns out the OE backend just used a different substructure file that hadn't been regenerated. So I've done that here and now everything seems to be in line. This change will be included in the next release. Thanks a million for kicking this off, @pbuslaev! |
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Continues from #1728