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Atom-based calculation of LogP and MR using Crippen's approach Reference: S. A. Wildman and G. M. Crippen *JCICS* _39_ 868-873 (1999)
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_smartsPatterns = {}
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_patternOrder = []
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defaultPatternFileName = os.path.join(RDConfig.RDDataDir, 'Cri
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_GetAtomContribs = rdMolDescriptors._CalcCrippenContribs
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MolLogP = lambda* x,** y:
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MolMR = lambda* x,** y:
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Imports: os, RDConfig, Chem, rdMolDescriptors, numpy
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*Internal Use Only* parses the pattern list from the data file |
*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 |
DEPRECATED |
DEPRECATED |
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defaultPatternFileName
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