AtomTypes module

You can freely use and distribute it. If you hava

any problem, you could contact with us timely!

Authors: Zhijiang Yao and Dongsheng Cao.

Date: 2016.06.04

Email: gadsby@163.com

contains SMARTS definitions and calculators for EState atom types

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

AtomTypes.BuildPatts(rawV=None)

Internal Use Only

AtomTypes.GetAtomLabel(mol)

Obtain the atom index in a molecule for the above given atom types

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