Package rdkit :: Package Chem :: Module rdMolDescriptors
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Module rdMolDescriptors

Module containing functions to compute molecular descriptors

Classes [hide private]
  AtomPairsParameters
Functions [hide private]
 
CalcChi0n(...)
CalcChi0n( (Mol)mol [, (bool)force=False]) -> float :
 
CalcChi0v(...)
CalcChi0v( (Mol)mol [, (bool)force=False]) -> float :
 
CalcChi1n(...)
CalcChi1n( (Mol)mol [, (bool)force=False]) -> float :
 
CalcChi1v(...)
CalcChi1v( (Mol)mol [, (bool)force=False]) -> float :
 
CalcChi2n(...)
CalcChi2n( (Mol)mol [, (bool)force=False]) -> float :
 
CalcChi2v(...)
CalcChi2v( (Mol)mol [, (bool)force=False]) -> float :
 
CalcChi3n(...)
CalcChi3n( (Mol)mol [, (bool)force=False]) -> float :
 
CalcChi3v(...)
CalcChi3v( (Mol)mol [, (bool)force=False]) -> float :
 
CalcChi4n(...)
CalcChi4n( (Mol)mol [, (bool)force=False]) -> float :
 
CalcChi4v(...)
CalcChi4v( (Mol)mol [, (bool)force=False]) -> float :
 
CalcChiNn(...)
CalcChiNn( (Mol)mol, (int)n [, (bool)force=False]) -> float :
 
CalcChiNv(...)
CalcChiNv( (Mol)mol, (int)n [, (bool)force=False]) -> float :
 
CalcCrippenDescriptors(...)
CalcCrippenDescriptors( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> tuple : returns a 2-tuple with the Wildman-Crippen logp,mr values
 
CalcExactMolWt(...)
CalcExactMolWt( (Mol)mol [, (bool)onlyHeavy=False]) -> float : returns the molecule's exact molecular weight
 
CalcFractionCSP3(...)
CalcFractionCSP3( (Mol)mol) -> float : returns the fraction of C atoms that are SP3 hybridized
 
CalcHallKierAlpha(...)
CalcHallKierAlpha( (Mol)mol [, (AtomPairsParameters)atomContribs=None]) -> float :
 
CalcKappa1(...)
CalcKappa1( (Mol)mol) -> float :
 
CalcKappa2(...)
CalcKappa2( (Mol)mol) -> float :
 
CalcKappa3(...)
CalcKappa3( (Mol)mol) -> float :
 
CalcLabuteASA(...)
CalcLabuteASA( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> float : returns the Labute ASA value for a molecule
 
CalcMolFormula(...)
CalcMolFormula( (Mol)mol [, (bool)separateIsotopes=False [, (bool)abbreviateHIsotopes=True]]) -> str : returns the molecule's formula
 
CalcNumAliphaticCarbocycles(...)
CalcNumAliphaticCarbocycles( (Mol)mol) -> int : returns the number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule
 
CalcNumAliphaticHeterocycles(...)
CalcNumAliphaticHeterocycles( (Mol)mol) -> int : returns the number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule
 
CalcNumAliphaticRings(...)
CalcNumAliphaticRings( (Mol)mol) -> int : returns the number of aliphatic (containing at least one non-aromatic bond) rings for a molecule
 
CalcNumAmideBonds(...)
CalcNumAmideBonds( (Mol)mol) -> int : returns the number of amide bonds in a molecule
 
CalcNumAromaticCarbocycles(...)
CalcNumAromaticCarbocycles( (Mol)mol) -> int : returns the number of aromatic carbocycles for a molecule
 
CalcNumAromaticHeterocycles(...)
CalcNumAromaticHeterocycles( (Mol)mol) -> int : returns the number of aromatic heterocycles for a molecule
 
CalcNumAromaticRings(...)
CalcNumAromaticRings( (Mol)mol) -> int : returns the number of aromatic rings for a molecule
 
CalcNumHBA(...)
CalcNumHBA( (Mol)mol) -> int : returns the number of H-bond acceptors for a molecule
 
CalcNumHBD(...)
CalcNumHBD( (Mol)mol) -> int : returns the number of H-bond donors for a molecule
 
CalcNumHeteroatoms(...)
CalcNumHeteroatoms( (Mol)mol) -> int : returns the number of heteroatoms for a molecule
 
CalcNumLipinskiHBA(...)
CalcNumLipinskiHBA( (Mol)mol) -> int : returns the number of Lipinski H-bond acceptors for a molecule
 
CalcNumLipinskiHBD(...)
CalcNumLipinskiHBD( (Mol)mol) -> int : returns the number of Lipinski H-bond donors for a molecule
 
CalcNumRings(...)
CalcNumRings( (Mol)mol) -> int : returns the number of rings for a molecule
 
CalcNumRotatableBonds(...)
CalcNumRotatableBonds( (Mol)mol [, (bool)strict=True]) -> int : returns the number of rotatable bonds for a molecule.
 
CalcNumSaturatedCarbocycles(...)
CalcNumSaturatedCarbocycles( (Mol)mol) -> int : returns the number of saturated carbocycles for a molecule
 
CalcNumSaturatedHeterocycles(...)
CalcNumSaturatedHeterocycles( (Mol)mol) -> int : returns the number of saturated heterocycles for a molecule
 
CalcNumSaturatedRings(...)
CalcNumSaturatedRings( (Mol)mol) -> int : returns the number of saturated rings for a molecule
 
CalcTPSA(...)
CalcTPSA( (Mol)mol [, (bool)force=False]) -> float : returns the TPSA value for a molecule
 
GetAtomPairAtomCode(...)
GetAtomPairAtomCode( (Atom)atom [, (int)branchSubtract=0 [, (bool)includeChirality=False]]) -> int : Returns the atom code (hash) for an atom
 
GetAtomPairFingerprint(...)
GetAtomPairFingerprint( (Mol)mol [, (int)minLength=1 [, (int)maxLength=30 [, (AtomPairsParameters)fromAtoms=0 [, (AtomPairsParameters)ignoreAtoms=0 [, (AtomPairsParameters)atomInvariants=0 [, (bool)includeChirality=False [, (bool)use2D=True]]]]]]]) -> IntSparseIntVect : Returns the atom-pair fingerprint for a molecule as an IntSparseIntVect
 
GetConnectivityInvariants(...)
GetConnectivityInvariants( (Mol)mol [, (bool)includeRingMembership=True]) -> list : Returns connectivity invariants (ECFP-like) for a molecule.
 
GetFeatureInvariants(...)
GetFeatureInvariants( (Mol)mol) -> list : Returns feature invariants (FCFP-like) for a molecule.
 
GetHashedAtomPairFingerprint(...)
GetHashedAtomPairFingerprint( (Mol)mol [, (int)nBits=2048 [, (int)minLength=1 [, (int)maxLength=30 [, (AtomPairsParameters)fromAtoms=0 [, (AtomPairsParameters)ignoreAtoms=0 [, (AtomPairsParameters)atomInvariants=0 [, (bool)includeChirality=False [, (bool)use2D=True]]]]]]]]) -> IntSparseIntVect : Returns the hashed atom-pair fingerprint for a molecule as an IntSparseIntVect
 
GetHashedAtomPairFingerprintAsBitVect(...)
GetHashedAtomPairFingerprintAsBitVect( (Mol)mol [, (int)nBits=2048 [, (int)minLength=1 [, (int)maxLength=30 [, (AtomPairsParameters)fromAtoms=0 [, (AtomPairsParameters)ignoreAtoms=0 [, (AtomPairsParameters)atomInvariants=0 [, (int)nBitsPerEntry=4 [, (bool)includeChirality=False [, (bool)use2D=True]]]]]]]]]) -> ExplicitBitVect : Returns the atom-pair fingerprint for a molecule as an ExplicitBitVect
 
GetHashedMorganFingerprint(...)
GetHashedMorganFingerprint( (Mol)mol, (int)radius [, (int)nBits=2048 [, (AtomPairsParameters)invariants=[] [, (AtomPairsParameters)fromAtoms=[] [, (bool)useChirality=False [, (bool)useBondTypes=True [, (bool)useFeatures=False [, (AtomPairsParameters)bitInfo=None]]]]]]]) -> UIntSparseIntVect : Returns a hashed Morgan fingerprint for a molecule
 
GetHashedTopologicalTorsionFingerprint(...)
GetHashedTopologicalTorsionFingerprint( (Mol)mol [, (int)nBits=2048 [, (int)targetSize=4 [, (AtomPairsParameters)fromAtoms=0 [, (AtomPairsParameters)ignoreAtoms=0 [, (AtomPairsParameters)atomInvariants=0 [, (bool)includeChirality=False]]]]]]) -> LongSparseIntVect : Returns the hashed topological-torsion fingerprint for a molecule as a LongIntSparseIntVect
 
GetHashedTopologicalTorsionFingerprintAsBitVect(...)
GetHashedTopologicalTorsionFingerprintAsBitVect( (Mol)mol [, (int)nBits=2048 [, (int)targetSize=4 [, (AtomPairsParameters)fromAtoms=0 [, (AtomPairsParameters)ignoreAtoms=0 [, (AtomPairsParameters)atomInvariants=0 [, (int)nBitsPerEntry=4 [, (bool)includeChirality=False]]]]]]]) -> ExplicitBitVect : Returns the topological-torsion fingerprint for a molecule as an ExplicitBitVect
 
GetMACCSKeysFingerprint(...)
GetMACCSKeysFingerprint( (Mol)mol) -> ExplicitBitVect : Returns the MACCS keys for a molecule as an ExplicitBitVect
 
GetMorganFingerprint(...)
GetMorganFingerprint( (Mol)mol, (int)radius [, (AtomPairsParameters)invariants=[] [, (AtomPairsParameters)fromAtoms=[] [, (bool)useChirality=False [, (bool)useBondTypes=True [, (bool)useFeatures=False [, (bool)useCounts=True [, (AtomPairsParameters)bitInfo=None]]]]]]]) -> UIntSparseIntVect : Returns a Morgan fingerprint for a molecule
 
GetMorganFingerprintAsBitVect(...)
GetMorganFingerprintAsBitVect( (Mol)mol, (int)radius [, (int)nBits=2048 [, (AtomPairsParameters)invariants=[] [, (AtomPairsParameters)fromAtoms=[] [, (bool)useChirality=False [, (bool)useBondTypes=True [, (bool)useFeatures=False [, (AtomPairsParameters)bitInfo=None]]]]]]]) -> ExplicitBitVect : Returns a Morgan fingerprint for a molecule as a bit vector
 
GetTopologicalTorsionFingerprint(...)
GetTopologicalTorsionFingerprint( (Mol)mol [, (int)targetSize=4 [, (AtomPairsParameters)fromAtoms=0 [, (AtomPairsParameters)ignoreAtoms=0 [, (AtomPairsParameters)atomInvariants=0 [, (bool)includeChirality=False]]]]]) -> LongSparseIntVect : Returns the topological-torsion fingerprint for a molecule as a LongIntSparseIntVect
 
MQNs_(...)
MQNs_( (Mol)mol [, (bool)force=False]) -> list :
 
PEOE_VSA_(...)
PEOE_VSA_( (Mol)mol [, (AtomPairsParameters)bins=[] [, (bool)force=False]]) -> list :
 
SMR_VSA_(...)
SMR_VSA_( (Mol)mol [, (AtomPairsParameters)bins=[] [, (bool)force=False]]) -> list :
 
SlogP_VSA_(...)
SlogP_VSA_( (Mol)mol [, (AtomPairsParameters)bins=[] [, (bool)force=False]]) -> list :
 
_CalcCrippenContribs(...)
_CalcCrippenContribs( (Mol)mol [, (bool)force=False [, (list)atomTypes=[] [, (list)atomTypeLabels=[]]]]) -> list : returns (as a list of 2-tuples) the contributions of each atom to the Wildman-Cripppen logp and mr value
 
_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
 
_CalcTPSAContribs(...)
_CalcTPSAContribs( (Mol)mol [, (bool)force=False]) -> tuple : returns a list of atomic contributions to the TPSA
Variables [hide private]
  _CalcChi0n_version = '1.1.0'
  _CalcChi0v_version = '1.1.0'
  _CalcChi1n_version = '1.1.0'
  _CalcChi1v_version = '1.1.0'
  _CalcChi2n_version = '1.1.0'
  _CalcChi2v_version = '1.1.0'
  _CalcChi3n_version = '1.1.0'
  _CalcChi3v_version = '1.1.0'
  _CalcChi4n_version = '1.1.0'
  _CalcChi4v_version = '1.1.0'
  _CalcChiNn_version = '1.1.0'
  _CalcChiNv_version = '1.1.0'
  _CalcCrippenDescriptors_version = '1.2.0'
  _CalcExactMolWt_version = '1.0.0'
  _CalcFractionCSP3_version = '1.0.0'
  _CalcHallKierAlpha_version = '1.2.0'
  _CalcKappa1_version = '1.1.0'
  _CalcKappa2_version = '1.1.0'
  _CalcKappa3_version = '1.1.0'
  _CalcLabuteASA_version = '1.0.2'
  _CalcMolFormula_version = '1.3.0'
  _CalcMolWt_version = '1.0.0'
  _CalcNumAliphaticCarbocycles_version = '1.0.0'
  _CalcNumAliphaticHeterocycles_version = '1.0.0'
  _CalcNumAliphaticRings_version = '1.0.0'
  _CalcNumAmideBonds_version = '1.0.0'
  _CalcNumAromaticCarbocycles_version = '1.0.0'
  _CalcNumAromaticHeterocycles_version = '1.0.0'
  _CalcNumAromaticRings_version = '1.0.0'
  _CalcNumHBA_version = '2.0.1'
  _CalcNumHBD_version = '2.0.1'
  _CalcNumHeteroatoms_version = '1.0.1'
  _CalcNumLipinskiHBA_version = '1.0.0'
  _CalcNumLipinskiHBD_version = '2.0.0'
  _CalcNumRings_version = '1.0.1'
  _CalcNumRotatableBonds_version = '2.0.0'
  _CalcNumSaturatedCarbocycles_version = '1.0.0'
  _CalcNumSaturatedHeterocycles_version = '1.0.0'
  _CalcNumSaturatedRings_version = '1.0.0'
  _CalcTPSA_version = '1.1.0'
  _ConnectivityInvariants_version = '1.0.0'
  _FeatureInvariants_version = '0.1.0'
  _MorganFingerprint_version = '1.0.0'
  __package__ = None
hash(x)
Function Details [hide private]

CalcChi0n(...)

 

CalcChi0n( (Mol)mol [, (bool)force=False]) -> float :

    C++ signature :
        double CalcChi0n(RDKit::ROMol [,bool=False])

CalcChi0v(...)

 

CalcChi0v( (Mol)mol [, (bool)force=False]) -> float :

    C++ signature :
        double CalcChi0v(RDKit::ROMol [,bool=False])

CalcChi1n(...)

 

CalcChi1n( (Mol)mol [, (bool)force=False]) -> float :

    C++ signature :
        double CalcChi1n(RDKit::ROMol [,bool=False])

CalcChi1v(...)

 

CalcChi1v( (Mol)mol [, (bool)force=False]) -> float :

    C++ signature :
        double CalcChi1v(RDKit::ROMol [,bool=False])

CalcChi2n(...)

 

CalcChi2n( (Mol)mol [, (bool)force=False]) -> float :

    C++ signature :
        double CalcChi2n(RDKit::ROMol [,bool=False])

CalcChi2v(...)

 

CalcChi2v( (Mol)mol [, (bool)force=False]) -> float :

    C++ signature :
        double CalcChi2v(RDKit::ROMol [,bool=False])

CalcChi3n(...)

 

CalcChi3n( (Mol)mol [, (bool)force=False]) -> float :

    C++ signature :
        double CalcChi3n(RDKit::ROMol [,bool=False])

CalcChi3v(...)

 

CalcChi3v( (Mol)mol [, (bool)force=False]) -> float :

    C++ signature :
        double CalcChi3v(RDKit::ROMol [,bool=False])

CalcChi4n(...)

 

CalcChi4n( (Mol)mol [, (bool)force=False]) -> float :

    C++ signature :
        double CalcChi4n(RDKit::ROMol [,bool=False])

CalcChi4v(...)

 

CalcChi4v( (Mol)mol [, (bool)force=False]) -> float :

    C++ signature :
        double CalcChi4v(RDKit::ROMol [,bool=False])

CalcChiNn(...)

 

CalcChiNn( (Mol)mol, (int)n [, (bool)force=False]) -> float :

    C++ signature :
        double CalcChiNn(RDKit::ROMol,unsigned int [,bool=False])

CalcChiNv(...)

 

CalcChiNv( (Mol)mol, (int)n [, (bool)force=False]) -> float :

    C++ signature :
        double CalcChiNv(RDKit::ROMol,unsigned int [,bool=False])

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]])

CalcExactMolWt(...)

 

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

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

CalcFractionCSP3(...)

 

CalcFractionCSP3( (Mol)mol) -> float :
    returns the fraction of C atoms that are SP3 hybridized

    C++ signature :
        double CalcFractionCSP3(RDKit::ROMol)

CalcHallKierAlpha(...)

 

CalcHallKierAlpha( (Mol)mol [, (AtomPairsParameters)atomContribs=None]) -> float :

    C++ signature :
        double CalcHallKierAlpha(RDKit::ROMol [,boost::python::api::object=None])

CalcKappa1(...)

 

CalcKappa1( (Mol)mol) -> float :

    C++ signature :
        double CalcKappa1(RDKit::ROMol)

CalcKappa2(...)

 

CalcKappa2( (Mol)mol) -> float :

    C++ signature :
        double CalcKappa2(RDKit::ROMol)

CalcKappa3(...)

 

CalcKappa3( (Mol)mol) -> float :

    C++ signature :
        double CalcKappa3(RDKit::ROMol)

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]])

CalcMolFormula(...)

 

CalcMolFormula( (Mol)mol [, (bool)separateIsotopes=False [, (bool)abbreviateHIsotopes=True]]) -> str :
    returns the molecule's formula

    C++ signature :
        std::string CalcMolFormula(RDKit::ROMol [,bool=False [,bool=True]])

CalcNumAliphaticCarbocycles(...)

 

CalcNumAliphaticCarbocycles( (Mol)mol) -> int :
    returns the number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule

    C++ signature :
        unsigned int CalcNumAliphaticCarbocycles(RDKit::ROMol)

CalcNumAliphaticHeterocycles(...)

 

CalcNumAliphaticHeterocycles( (Mol)mol) -> int :
    returns the number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule

    C++ signature :
        unsigned int CalcNumAliphaticHeterocycles(RDKit::ROMol)

CalcNumAliphaticRings(...)

 

CalcNumAliphaticRings( (Mol)mol) -> int :
    returns the number of aliphatic (containing at least one non-aromatic bond) rings for a molecule

    C++ signature :
        unsigned int CalcNumAliphaticRings(RDKit::ROMol)

CalcNumAmideBonds(...)

 

CalcNumAmideBonds( (Mol)mol) -> int :
    returns the number of amide bonds in a molecule

    C++ signature :
        unsigned int CalcNumAmideBonds(RDKit::ROMol)

CalcNumAromaticCarbocycles(...)

 

CalcNumAromaticCarbocycles( (Mol)mol) -> int :
    returns the number of aromatic carbocycles for a molecule

    C++ signature :
        unsigned int CalcNumAromaticCarbocycles(RDKit::ROMol)

CalcNumAromaticHeterocycles(...)

 

CalcNumAromaticHeterocycles( (Mol)mol) -> int :
    returns the number of aromatic heterocycles for a molecule

    C++ signature :
        unsigned int CalcNumAromaticHeterocycles(RDKit::ROMol)

CalcNumAromaticRings(...)

 

CalcNumAromaticRings( (Mol)mol) -> int :
    returns the number of aromatic rings for a molecule

    C++ signature :
        unsigned int CalcNumAromaticRings(RDKit::ROMol)

CalcNumHBA(...)

 

CalcNumHBA( (Mol)mol) -> int :
    returns the number of H-bond acceptors for a molecule

    C++ signature :
        unsigned int CalcNumHBA(RDKit::ROMol)

CalcNumHBD(...)

 

CalcNumHBD( (Mol)mol) -> int :
    returns the number of H-bond donors for a molecule

    C++ signature :
        unsigned int CalcNumHBD(RDKit::ROMol)

CalcNumHeteroatoms(...)

 

CalcNumHeteroatoms( (Mol)mol) -> int :
    returns the number of heteroatoms for a molecule

    C++ signature :
        unsigned int CalcNumHeteroatoms(RDKit::ROMol)

CalcNumLipinskiHBA(...)

 

CalcNumLipinskiHBA( (Mol)mol) -> int :
    returns the number of Lipinski H-bond acceptors for a molecule

    C++ signature :
        unsigned int CalcNumLipinskiHBA(RDKit::ROMol)

CalcNumLipinskiHBD(...)

 

CalcNumLipinskiHBD( (Mol)mol) -> int :
    returns the number of Lipinski H-bond donors for a molecule

    C++ signature :
        unsigned int CalcNumLipinskiHBD(RDKit::ROMol)

CalcNumRings(...)

 

CalcNumRings( (Mol)mol) -> int :
    returns the number of rings for a molecule

    C++ signature :
        unsigned int CalcNumRings(RDKit::ROMol)

CalcNumRotatableBonds(...)

 

CalcNumRotatableBonds( (Mol)mol [, (bool)strict=True]) -> int :
    returns the number of rotatable bonds for a molecule. The strict option (default) does not count things like amide or ester bonds

    C++ signature :
        unsigned int CalcNumRotatableBonds(RDKit::ROMol [,bool=True])

CalcNumSaturatedCarbocycles(...)

 

CalcNumSaturatedCarbocycles( (Mol)mol) -> int :
    returns the number of saturated carbocycles for a molecule

    C++ signature :
        unsigned int CalcNumSaturatedCarbocycles(RDKit::ROMol)

CalcNumSaturatedHeterocycles(...)

 

CalcNumSaturatedHeterocycles( (Mol)mol) -> int :
    returns the number of saturated heterocycles for a molecule

    C++ signature :
        unsigned int CalcNumSaturatedHeterocycles(RDKit::ROMol)

CalcNumSaturatedRings(...)

 

CalcNumSaturatedRings( (Mol)mol) -> int :
    returns the number of saturated rings for a molecule

    C++ signature :
        unsigned int CalcNumSaturatedRings(RDKit::ROMol)

CalcTPSA(...)

 

CalcTPSA( (Mol)mol [, (bool)force=False]) -> float :
    returns the TPSA value for a molecule

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

GetAtomPairAtomCode(...)

 

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

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

GetAtomPairFingerprint(...)

 

GetAtomPairFingerprint( (Mol)mol [, (int)minLength=1 [, (int)maxLength=30 [, (AtomPairsParameters)fromAtoms=0 [, (AtomPairsParameters)ignoreAtoms=0 [, (AtomPairsParameters)atomInvariants=0 [, (bool)includeChirality=False [, (bool)use2D=True]]]]]]]) -> IntSparseIntVect :
    Returns the atom-pair fingerprint for a molecule as an IntSparseIntVect

    C++ signature :
        RDKit::SparseIntVect<int>* GetAtomPairFingerprint(RDKit::ROMol [,unsigned int=1 [,unsigned int=30 [,boost::python::api::object=0 [,boost::python::api::object=0 [,boost::python::api::object=0 [,bool=False [,bool=True]]]]]]])

GetConnectivityInvariants(...)

 

GetConnectivityInvariants( (Mol)mol [, (bool)includeRingMembership=True]) -> list :
    Returns connectivity invariants (ECFP-like) for a molecule.

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

GetFeatureInvariants(...)

 

GetFeatureInvariants( (Mol)mol) -> list :
    Returns feature invariants (FCFP-like) for a molecule.

    C++ signature :
        boost::python::list GetFeatureInvariants(RDKit::ROMol)

GetHashedAtomPairFingerprint(...)

 

GetHashedAtomPairFingerprint( (Mol)mol [, (int)nBits=2048 [, (int)minLength=1 [, (int)maxLength=30 [, (AtomPairsParameters)fromAtoms=0 [, (AtomPairsParameters)ignoreAtoms=0 [, (AtomPairsParameters)atomInvariants=0 [, (bool)includeChirality=False [, (bool)use2D=True]]]]]]]]) -> IntSparseIntVect :
    Returns the hashed atom-pair fingerprint for a molecule as an IntSparseIntVect

    C++ signature :
        RDKit::SparseIntVect<int>* GetHashedAtomPairFingerprint(RDKit::ROMol [,unsigned int=2048 [,unsigned int=1 [,unsigned int=30 [,boost::python::api::object=0 [,boost::python::api::object=0 [,boost::python::api::object=0 [,bool=False [,bool=True]]]]]]]])

GetHashedAtomPairFingerprintAsBitVect(...)

 

GetHashedAtomPairFingerprintAsBitVect( (Mol)mol [, (int)nBits=2048 [, (int)minLength=1 [, (int)maxLength=30 [, (AtomPairsParameters)fromAtoms=0 [, (AtomPairsParameters)ignoreAtoms=0 [, (AtomPairsParameters)atomInvariants=0 [, (int)nBitsPerEntry=4 [, (bool)includeChirality=False [, (bool)use2D=True]]]]]]]]]) -> ExplicitBitVect :
    Returns the atom-pair fingerprint for a molecule as an ExplicitBitVect

    C++ signature :
        ExplicitBitVect* GetHashedAtomPairFingerprintAsBitVect(RDKit::ROMol [,unsigned int=2048 [,unsigned int=1 [,unsigned int=30 [,boost::python::api::object=0 [,boost::python::api::object=0 [,boost::python::api::object=0 [,unsigned int=4 [,bool=False [,bool=True]]]]]]]]])

GetHashedMorganFingerprint(...)

 

GetHashedMorganFingerprint( (Mol)mol, (int)radius [, (int)nBits=2048 [, (AtomPairsParameters)invariants=[] [, (AtomPairsParameters)fromAtoms=[] [, (bool)useChirality=False [, (bool)useBondTypes=True [, (bool)useFeatures=False [, (AtomPairsParameters)bitInfo=None]]]]]]]) -> UIntSparseIntVect :
    Returns a hashed Morgan fingerprint for a molecule

    C++ signature :
        RDKit::SparseIntVect<unsigned int>* GetHashedMorganFingerprint(RDKit::ROMol,int [,int=2048 [,boost::python::api::object=[] [,boost::python::api::object=[] [,bool=False [,bool=True [,bool=False [,boost::python::api::object=None]]]]]]])

GetHashedTopologicalTorsionFingerprint(...)

 

GetHashedTopologicalTorsionFingerprint( (Mol)mol [, (int)nBits=2048 [, (int)targetSize=4 [, (AtomPairsParameters)fromAtoms=0 [, (AtomPairsParameters)ignoreAtoms=0 [, (AtomPairsParameters)atomInvariants=0 [, (bool)includeChirality=False]]]]]]) -> LongSparseIntVect :
    Returns the hashed topological-torsion fingerprint for a molecule as a LongIntSparseIntVect

    C++ signature :
        RDKit::SparseIntVect<long>* GetHashedTopologicalTorsionFingerprint(RDKit::ROMol [,unsigned int=2048 [,unsigned int=4 [,boost::python::api::object=0 [,boost::python::api::object=0 [,boost::python::api::object=0 [,bool=False]]]]]])

GetHashedTopologicalTorsionFingerprintAsBitVect(...)

 

GetHashedTopologicalTorsionFingerprintAsBitVect( (Mol)mol [, (int)nBits=2048 [, (int)targetSize=4 [, (AtomPairsParameters)fromAtoms=0 [, (AtomPairsParameters)ignoreAtoms=0 [, (AtomPairsParameters)atomInvariants=0 [, (int)nBitsPerEntry=4 [, (bool)includeChirality=False]]]]]]]) -> ExplicitBitVect :
    Returns the topological-torsion fingerprint for a molecule as an ExplicitBitVect

    C++ signature :
        ExplicitBitVect* GetHashedTopologicalTorsionFingerprintAsBitVect(RDKit::ROMol [,unsigned int=2048 [,unsigned int=4 [,boost::python::api::object=0 [,boost::python::api::object=0 [,boost::python::api::object=0 [,unsigned int=4 [,bool=False]]]]]]])

GetMACCSKeysFingerprint(...)

 

GetMACCSKeysFingerprint( (Mol)mol) -> ExplicitBitVect :
    Returns the MACCS keys for a molecule as an ExplicitBitVect

    C++ signature :
        ExplicitBitVect* GetMACCSKeysFingerprint(RDKit::ROMol)

GetMorganFingerprint(...)

 

GetMorganFingerprint( (Mol)mol, (int)radius [, (AtomPairsParameters)invariants=[] [, (AtomPairsParameters)fromAtoms=[] [, (bool)useChirality=False [, (bool)useBondTypes=True [, (bool)useFeatures=False [, (bool)useCounts=True [, (AtomPairsParameters)bitInfo=None]]]]]]]) -> 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=[] [,bool=False [,bool=True [,bool=False [,bool=True [,boost::python::api::object=None]]]]]]])

GetMorganFingerprintAsBitVect(...)

 

GetMorganFingerprintAsBitVect( (Mol)mol, (int)radius [, (int)nBits=2048 [, (AtomPairsParameters)invariants=[] [, (AtomPairsParameters)fromAtoms=[] [, (bool)useChirality=False [, (bool)useBondTypes=True [, (bool)useFeatures=False [, (AtomPairsParameters)bitInfo=None]]]]]]]) -> ExplicitBitVect :
    Returns a Morgan fingerprint for a molecule as a bit vector

    C++ signature :
        ExplicitBitVect* GetMorganFingerprintAsBitVect(RDKit::ROMol,int [,unsigned int=2048 [,boost::python::api::object=[] [,boost::python::api::object=[] [,bool=False [,bool=True [,bool=False [,boost::python::api::object=None]]]]]]])

GetTopologicalTorsionFingerprint(...)

 

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

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

MQNs_(...)

 

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

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

PEOE_VSA_(...)

 

PEOE_VSA_( (Mol)mol [, (AtomPairsParameters)bins=[] [, (bool)force=False]]) -> list :

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

SMR_VSA_(...)

 

SMR_VSA_( (Mol)mol [, (AtomPairsParameters)bins=[] [, (bool)force=False]]) -> list :

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

SlogP_VSA_(...)

 

SlogP_VSA_( (Mol)mol [, (AtomPairsParameters)bins=[] [, (bool)force=False]]) -> list :

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

_CalcCrippenContribs(...)

 

_CalcCrippenContribs( (Mol)mol [, (bool)force=False [, (list)atomTypes=[] [, (list)atomTypeLabels=[]]]]) -> 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 [,boost::python::list=[] [,boost::python::list=[]]]])

_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])

_CalcTPSAContribs(...)

 

_CalcTPSAContribs( (Mol)mol [, (bool)force=False]) -> tuple :
    returns a list of atomic contributions to the TPSA

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