rdkit.Chem.ChemUtils.AlignDepict module

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

Arguments:

• 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)