Package Chem :: Package EState :: Module AtomTypes

Module AtomTypes

contains SMARTS definitions and calculators for EState atom types

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

Functions

[hide private]

BuildPatts(rawV=None)
Internal Use Only...

source code

TypeAtoms(mol)
assigns each atom in a molecule to an EState type...

source code

Variables

[hide private]

_rawD = [('sLi', '[LiD1]-*'), ('ssBe', '[BeD2](-*)-*'), ('ssss...

esPatterns = None

Function Details

[hide private]

BuildPatts(rawV=None)

source code

Internal Use Only

TypeAtoms(mol)

source code

assigns each atom in a molecule to an EState type

**Returns:**

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

Variables Details

[hide private]

_rawD

Value:

[('sLi', '[LiD1]-*'),
 ('ssBe', '[BeD2](-*)-*'),
 ('ssssBe', '[BeD4](-*)(-*)(-*)-*'),
 ('ssBH', '[BD2H](-*)-*'),
 ('sssB', '[BD3](-*)(-*)-*'),
 ('ssssB', '[BD4](-*)(-*)(-*)-*'),
 ('sCH3', '[CD1H3]-*'),
 ('dCH2', '[CD1H2]=*'),
...