rdkit.Chem.ChemUtils.AlignDepict module

rdkit.Chem.ChemUtils.AlignDepict.AlignDepict(mol, core, corePattern=None, acceptFailure=False)

Parameters:

• mol (-) – the molecule to be aligned, this will come back with a single conformer.

• core (-) – a molecule with the core atoms to align to; this should have a depiction.

• corePattern (-) – (optional) an optional molecule to be used to generate the atom mapping between the molecule and the core.

rdkit.Chem.ChemUtils.AlignDepict.initParser()

Initialize the parser

rdkit.Chem.ChemUtils.AlignDepict.main()

Main application

rdkit.Chem.ChemUtils.AlignDepict.processArgs(args)