Chem.EState.AtomTypes

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`

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]=*'),
      ...