rdkit.Chem.SATIS

Package rdkit :: Package Chem :: Module SATIS |
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# Module SATIS

source code

    Functionality for SATIS typing atoms

Functions | [hide private]
SATISTypes(mol, neighborsToInclude=4) returns SATIS codes for all atoms in a molecule | source code

Variables | [hide private]
| _debug = `0`
| aldehydePatt = `<rdkit.Chem.rdchem.Mol object>`
| ketonePatt = `<rdkit.Chem.rdchem.Mol object>`
| amidePatt = `<rdkit.Chem.rdchem.Mol object>`
| esterPatt = `<rdkit.Chem.rdchem.Mol object>`
| carboxylatePatt = `<rdkit.Chem.rdchem.Mol object>`
| carboxylPatt = `<rdkit.Chem.rdchem.Mol object>`
| specialCases = ``(``(`<rdkit.Chem.rdchem.Mol object>`,` 97`)``,` `(`<rdkit.`...``
| __package__ = ``'``rdkit.Chem``'``

Imports: Chem, xrange

Function Details | [hide private]

### SATISTypes(mol, neighborsToInclude=4) | source code
    returns SATIS codes for all atoms in a molecule

    The SATIS definition used is from:
    J. Chem. Inf. Comput. Sci. _39_ 751-757 (1999)

    each SATIS code is a string consisting of _neighborsToInclude_ + 1
    2 digit numbers

    **Arguments**

      - mol: a molecule

      - neighborsToInclude (optional): the number of neighbors to include
        in the SATIS codes

    **Returns**

      a list of strings nAtoms long

Variables Details | [hide private]

  ### specialCases Value:
      ((<rdkit.Chem.rdchem.Mol object>, 97),
       (<rdkit.Chem.rdchem.Mol object>, 96),
       (<rdkit.Chem.rdchem.Mol object>, 98),
       (<rdkit.Chem.rdchem.Mol object>, 95),
       (<rdkit.Chem.rdchem.Mol object>, 94),
       (<rdkit.Chem.rdchem.Mol object>, 93))