Package rdkit :: Package Chem :: Module rdMolDescriptors

Module rdMolDescriptors

Module containing functions to compute molecular descriptors

Classes

[hide private]

AtomPairsParameters

Functions

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

source code

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

source code

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

source code

GetAtomPairFingerprint(...)
GetAtomPairFingerprint( (Mol)mol [, (AtomPairsParameters)fromAtoms=[]]) -> IntSparseIntVect : Returns the atom-pair fingerprint for a molecule as an IntSparseIntVect

source code

GetHashedAtomPairFingerprint(...)
GetHashedAtomPairFingerprint( (Mol)mol [, (int)nBits=2048]) -> ExplicitBitVect : Returns the atom-pair fingerprint for a molecule as an IntSparseIntVect

source code

GetMorganFingerprint(...)
GetMorganFingerprint( (Mol)mol, (int)radius [, (AtomPairsParameters)invariants=[] [, (AtomPairsParameters)fromAtoms=[]]]) -> UIntSparseIntVect : Returns a Morgan fingerprint for a molecule

source code

GetTopologicalTorsionFingerprint(...)
GetTopologicalTorsionFingerprint( (Mol)mol [, (int)targetSize=4 [, (AtomPairsParameters)fromAtoms=0]]) -> LongSparseIntVect : Returns the topological-torsion fingerprint for a molecule as a LongIntSparseIntVect

source code

_CalcCrippenContribs(...)
_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

source code

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

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

Variables

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__CalcCrippenDescriptors_version__ = '1.1.0'

__CalcLabuteASA_version__ = '1.0.2'

__CalcMolWt_version__ = '1.0.0'

__MorganFingerprint_version__ = '0.1.0'

Function Details

[hide private]

CalcCrippenDescriptors(...)

source code


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(...)

source code


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 [, (AtomPairsParameters)fromAtoms=[]]) -> IntSparseIntVect :
    Returns the atom-pair fingerprint for a molecule as an IntSparseIntVect

    C++ signature :
        RDKit::SparseIntVect<int>* GetAtomPairFingerprint(RDKit::ROMol [,boost::python::api::object=[]])

GetHashedAtomPairFingerprint(...)

source code


GetHashedAtomPairFingerprint( (Mol)mol [, (int)nBits=2048]) -> ExplicitBitVect :
    Returns the atom-pair fingerprint for a molecule as an IntSparseIntVect

    C++ signature :
        ExplicitBitVect* GetHashedAtomPairFingerprint(RDKit::ROMol [,unsigned int=2048])

GetMorganFingerprint(...)

source code


GetMorganFingerprint( (Mol)mol, (int)radius [, (AtomPairsParameters)invariants=[] [, (AtomPairsParameters)fromAtoms=[]]]) -> UIntSparseIntVect :
    Returns a Morgan fingerprint for a molecule

    C++ signature :
        RDKit::SparseIntVect<unsigned int>* GetMorganFingerprint(RDKit::ROMol,int [,boost::python::api::object=[] [,boost::python::api::object=[]]])

GetTopologicalTorsionFingerprint(...)

source code


GetTopologicalTorsionFingerprint( (Mol)mol [, (int)targetSize=4 [, (AtomPairsParameters)fromAtoms=0]]) -> LongSparseIntVect :
    Returns the topological-torsion fingerprint for a molecule as a LongIntSparseIntVect

    C++ signature :
        RDKit::SparseIntVect<long long>* GetTopologicalTorsionFingerprint(RDKit::ROMol [,unsigned int=4 [,boost::python::api::object=0]])

_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])