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