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

Variables | [hide private]

| _smartsPatterns = `{}`
| _patternOrder = `[]`
| defaultPatternFileName = `os.path.join(RDConfig.RDDataDir, 'Cri`...``
| _GetAtomContribs = `rdMolDescriptors._CalcCrippenContribs`
| MolLogP = `lambda* x,** y:`
| MolMR = `lambda* x,** y:`

Imports: os, RDConfig, Chem, rdMolDescriptors, numpy

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

Variables Details | [hide private]

### defaultPatternFileName

Value:

      os.path.join(RDConfig.RDDataDir, 'Crippen.txt')