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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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Add MolToSmiles function or refactor substituents introduction #13

Closed IvanChernyshov closed 3 years ago

IvanChernyshov commented 3 years ago

Currently, code introducing substituents to the molecule requires importing the rdkit.Chem module for the MolToSmiles function. This scenario should be anyhow avoided.