Package rdkit :: Package Chem :: Module Crippen

Module Crippen

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 = '/builddir/build/BUILD/rdkit-Release_...

__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:

'/builddir/build/BUILD/rdkit-Release_2016_03_5/python2/Data/Crippen.tx
t'