Sometimes the given list of molecule smiles contains salts, solvents which are unwanted in the downstream analysis or SAR modelling. There are also cases that stereochemistry information is not important, so one can remove the information for the dataset.
Sometimes the given list of molecule smiles contains salts, solvents which are unwanted in the downstream analysis or SAR modelling. There are also cases that stereochemistry information is not important, so one can remove the information for the dataset.
refs:
rdkit.Chem.rdmolops.RemoveStereochemistryrdkit.Chem.SaltRemover