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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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Open SMILES support #9

Open IvanChernyshov opened 3 years ago

IvanChernyshov commented 3 years ago

Open SMILES supports stereochemistry of square-planar, pentagonal-bipyramidal and octahedral centers. To be really useful (e.g. for databases), it requires XYZ-to-stereo-SMILES conversion.