rdkit.Chem.EState.AtomTypes module — The RDKit 2016.09.1 documentation

# 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