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EPiCs-group / epic-mace

Python package for the automated screening and discovery of octahedral and square-planar mononuclear metal complexes.
GNU General Public License v3.0
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AddSubsToMol: support of multiple bonds #30

Open IvanChernyshov opened 3 years ago

IvanChernyshov commented 3 years ago
  1. Add support of double and triple bonds (check the breaking bond)
  2. Add support of ligands change (do we really need it?)
IvanChernyshov commented 3 years ago

Not possible to implement still we can not use MolFromSmarts for the substructure search. Waiting RDKit fixes.