Package Chem :: Module rdMolDescriptors

Module rdMolDescriptors

Module containing functions to compute molecular descriptors

Classes

[hide private]

AtomPairsParameters

Functions

[hide private]

CalcCrippenDescriptors(...)
CalcCrippenDescriptors( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> tuple :...

CalcLabuteASA(...)
CalcLabuteASA( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> float :...

GetAtomPairAtomCode(...)
GetAtomPairAtomCode( (Atom)atom [, (int)branchSubtract=0]) -> int :...

source code

GetAtomPairFingerprint(...)
GetAtomPairFingerprint( (Mol)mol) -> IntSparseIntVect :...

source code

GetTopologicalTorsionFingerprint(...)
GetTopologicalTorsionFingerprint( (Mol)mol [, (int)targetSize=4]) -> LongSparseIntVect :...

source code

_CalcCrippenContribs(...)
_CalcCrippenContribs( (Mol)mol [, (bool)force=False]) -> list :...

source code

_CalcLabuteASAContribs(...)
_CalcLabuteASAContribs( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> tuple :...

_CalcMolWt(...)
_CalcMolWt( (Mol)mol [, (bool)onlyHeavy=False]) -> float :...

Variables

[hide private]

__CalcCrippenDescriptors_version__ = '1.1.0'

__CalcLabuteASA_version__ = '1.0.2'

__CalcMolWt_version__ = '1.0.0'

Function Details

[hide private]

CalcCrippenDescriptors(...)


CalcCrippenDescriptors( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> tuple :
    returns a 2-tuple with the Wildman-Crippen logp,mr values

    C++ signature :
        boost::python::tuple CalcCrippenDescriptors(RDKit::ROMol [,bool=True [,bool=False]])

CalcLabuteASA(...)


CalcLabuteASA( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> float :
    returns the Labute ASA value for a molecule

    C++ signature :
        double CalcLabuteASA(RDKit::ROMol [,bool=True [,bool=False]])

GetAtomPairAtomCode(...)

source code


GetAtomPairAtomCode( (Atom)atom [, (int)branchSubtract=0]) -> int :
    Returns the atom code (hash) for an atom

    C++ signature :
        unsigned int GetAtomPairAtomCode(RDKit::Atom const* [,unsigned int=0])

GetAtomPairFingerprint(...)

source code


GetAtomPairFingerprint( (Mol)mol) -> IntSparseIntVect :
    Returns the atom-pair fingerprint for a molecule as an IntSparseIntVect

    C++ signature :
        RDKit::SparseIntVect<int>* GetAtomPairFingerprint(RDKit::ROMol)

GetTopologicalTorsionFingerprint(...)

source code


GetTopologicalTorsionFingerprint( (Mol)mol [, (int)targetSize=4]) -> LongSparseIntVect :
    Returns the topological-torsion fingerprint for a molecule as a LongIntSparseIntVect

    C++ signature :
        RDKit::SparseIntVect<long long>* GetTopologicalTorsionFingerprint(RDKit::ROMol [,unsigned int=4])

_CalcCrippenContribs(...)

source code


_CalcCrippenContribs( (Mol)mol [, (bool)force=False]) -> list :
    returns (as a list of 2-tuples) the contributions of each atom to
    the Wildman-Cripppen logp and mr value

    C++ signature :
        boost::python::list _CalcCrippenContribs(RDKit::ROMol [,bool=False])

_CalcLabuteASAContribs(...)


_CalcLabuteASAContribs( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> tuple :
    returns a list of atomic contributions to the Labute ASA

    C++ signature :
        boost::python::tuple _CalcLabuteASAContribs(RDKit::ROMol [,bool=True [,bool=False]])

_CalcMolWt(...)


_CalcMolWt( (Mol)mol [, (bool)onlyHeavy=False]) -> float :
    returns the molecule's molecular weight

    C++ signature :
        double _CalcMolWt(RDKit::ROMol [,bool=False])