Package rdkit :: Package Chem :: Package EState :: Module AtomTypes
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Module AtomTypes

source code

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
hash(x)
  __package__ = 'rdkit.Chem.EState'

Imports: Chem


Function Details [hide private]

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]=*'),
...