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 = Chem.MolFromSmarts('[CD2]=[OD1]')
  ketonePatt = Chem.MolFromSmarts('[CD3]=[OD1]')
  amidePatt = Chem.MolFromSmarts('[CD3](=[OD1])-[#7]')
  esterPatt = Chem.MolFromSmarts('C(=[OD1])-O-[#6]')
  carboxylatePatt = Chem.MolFromSmarts('C(=[OD1])-[OX1]')
  carboxylPatt = Chem.MolFromSmarts('C(=[OD1])-[OX2]')
  specialCases = carboxylatePatt, 97, (esterPatt, 96), (carboxyl...
  __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:
carboxylatePatt, 97, (esterPatt, 96), (carboxylPatt, 98), (amidePatt, \
95), (ketonePatt, 94), (aldehydePatt, 93)