drugforge.data.backend.rdkit.get_SD_data

drugforge.data.backend.rdkit.get_SD_data(mol: rdkit.Chem.Mol) → dict[str, list]

Get the SD data from an RDKit molecule. If there are multiple conformers, will get data from the conformers, so properties saved to mol.Prop will be ignored.

Parameters:

mol (Chem.Mol) – RDKit molecule

Returns:

Dictionary of SD data

Return type:

dict