rdkit.Chem.EState.AtomTypes module

contains SMARTS definitions and calculators for EState atom types

defined in: Hall and Kier JCICS _35_ 1039-1045 (1995) Table 1

rdkit.Chem.EState.AtomTypes.BuildPatts(rawV=None)

Internal Use Only

rdkit.Chem.EState.AtomTypes.TypeAtoms(mol)

assigns each atom in a molecule to an EState type

Returns:

list of tuples (atoms can possibly match multiple patterns) with atom types