Package rdkit :: Package Chem :: Module Crippen
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Module Crippen

source code

Atom-based calculation of LogP and MR using Crippen's approach


Reference:
  S. A. Wildman and G. M. Crippen *JCICS* _39_ 868-873 (1999)

Functions [hide private]
 
_ReadPatts(fileName)
*Internal Use Only*
source code
 
_pyGetAtomContribs(mol, patts=None, order=None, verbose=0, force=0)
*Internal Use Only*
source code
 
_Init() source code
 
_pyMolLogP(inMol, patts=None, order=None, verbose=0, addHs=1)
DEPRECATED...
source code
 
_pyMolMR(inMol, patts=None, order=None, verbose=0, addHs=1)
DEPRECATED...
source code
 
MolLogP(*x, **y)
Wildman-Crippen LogP value
source code
 
MolMR(*x, **y)
Wildman-Crippen MR value
source code
Variables [hide private]
  _smartsPatterns = {}
  _patternOrder = []
  defaultPatternFileName = '/scratch/old_versions/RDKit_2014_09_...
  __package__ = 'rdkit.Chem'

Imports: os, RDConfig, Chem, rdMolDescriptors, numpy, _GetAtomContribs


Function Details [hide private]

_ReadPatts(fileName)

source code 
*Internal Use Only*

parses the pattern list from the data file

_pyGetAtomContribs(mol, patts=None, order=None, verbose=0, force=0)

source code 
*Internal Use Only*

  calculates atomic contributions to the LogP and MR values

  if the argument *force* is not set, we'll use the molecules stored
  _crippenContribs value when possible instead of re-calculating.

**Note:** Changes here affect the version numbers of MolLogP and MolMR
  as well as the VSA descriptors in Chem.MolSurf

_pyMolLogP(inMol, patts=None, order=None, verbose=0, addHs=1)

source code 
DEPRECATED
  

_pyMolMR(inMol, patts=None, order=None, verbose=0, addHs=1)

source code 
DEPRECATED
  

MolLogP(*x, **y)

source code 
Wildman-Crippen LogP value

Uses an atom-based scheme based on the values in the paper:
   S. A. Wildman and G. M. Crippen JCICS 39 868-873 (1999)

**Arguments**

  - inMol: a molecule

  - addHs: (optional) toggles adding of Hs to the molecule for the calculation.
    If true, hydrogens will be added to the molecule and used in the calculation.

MolMR(*x, **y)

source code 
Wildman-Crippen MR value

Uses an atom-based scheme based on the values in the paper:
   S. A. Wildman and G. M. Crippen JCICS 39 868-873 (1999)

**Arguments**

  - inMol: a molecule

  - addHs: (optional) toggles adding of Hs to the molecule for the calculation.
    If true, hydrogens will be added to the molecule and used in the calculation.


Variables Details [hide private]

defaultPatternFileName

Value:
'/scratch/old_versions/RDKit_2014_09_1/Data/Crippen.txt'