rdkit.Chem.EState.AtomTypes module — The RDKit 2025.09.6 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