Package rdkit :: Package Chem :: Module rdMolDescriptors

Module rdMolDescriptors

Module containing functions to compute molecular descriptors

Classes

[hide private]

AtomPairsParameters

NumRotatableBondsOptions
Options for generating rotatble bonds...

Properties
Property computation and registry system.

PropertyFunctor
Property computation class stored in the property registry.

PropertyRangeQuery
Property Range Query for a molecule.

PythonPropertyFunctor

Functions

[hide private]

CalcAUTOCORR2D(...)
CalcAUTOCORR2D( (Mol)mol) -> list : Returns 2D Autocorrelation descriptors vector

CalcAUTOCORR3D(...)
CalcAUTOCORR3D( (Mol)mol [, (int)confId=-1]) -> list : Returns 3D Autocorrelation descriptors vector

CalcAsphericity(...)
CalcAsphericity( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

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

CalcEccentricity(...)
CalcEccentricity( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

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

CalcGETAWAY(...)
CalcGETAWAY( (Mol)mol [, (int)confId=-1 [, (float)precision=2]]) -> list : Returns the GETAWAY descriptors vector

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

CalcInertialShapeFactor(...)
CalcInertialShapeFactor( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> 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

CalcMORSE(...)
CalcMORSE( (Mol)mol [, (int)confId=-1]) -> list : Returns Molecule Representation of Structures based on Electron diffraction descriptors

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

CalcNPR1(...)
CalcNPR1( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

CalcNPR2(...)
CalcNPR2( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

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

CalcNumAtomStereoCenters(...)
CalcNumAtomStereoCenters( (Mol)mol) -> int : Returns the total number of atomic stereocenters (specified and unspecified)

CalcNumBridgeheadAtoms(...)
CalcNumBridgeheadAtoms( (Mol)mol [, (AtomPairsParameters)atoms=None]) -> int : Returns the number of bridgehead atoms (atoms shared between rings that share at least two bonds)

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

CalcNumHeterocycles(...)
CalcNumHeterocycles( (Mol)mol) -> int : returns the number of heterocycles 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) -> 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

CalcNumSpiroAtoms(...)
CalcNumSpiroAtoms( (Mol)mol [, (AtomPairsParameters)atoms=None]) -> int : Returns the number of spiro atoms (atoms shared between rings that share exactly one atom)

CalcNumUnspecifiedAtomStereoCenters(...)
CalcNumUnspecifiedAtomStereoCenters( (Mol)mol) -> int : Returns the number of unspecified atomic stereocenters

CalcPBF(...)
CalcPBF( (Mol)mol [, (int)confId=-1]) -> float : Returns the PBF (plane of best fit) descriptor (http://dx.doi.org/10.1021/ci300293f)

CalcPMI1(...)
CalcPMI1( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

CalcPMI2(...)
CalcPMI2( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

CalcPMI3(...)
CalcPMI3( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

CalcRDF(...)
CalcRDF( (Mol)mol [, (int)confId=-1]) -> list : Returns radial distribution fonction descriptors (RDF)

CalcRadiusOfGyration(...)
CalcRadiusOfGyration( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

CalcSpherocityIndex(...)
CalcSpherocityIndex( (Mol)mol [, (int)confId=-1]) -> float :

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

CalcWHIM(...)
CalcWHIM( (Mol)mol [, (int)confId=-1 [, (float)thresh=0.001]]) -> list : Returns the WHIM descriptors vector

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

GetAtomPairCode(...)
GetAtomPairCode( (int)atom1Code, (int)atom2Code, (int)distance [, (bool)includeChirality=False]) -> int : Returns the atom-pair code (hash) for a pair of atoms separated by a certain number of bonds

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 [, (int)confId=-1]]]]]]]]) -> 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 [, (int)confId=-1]]]]]]]]]) -> 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 [, (int)confId=-1]]]]]]]]]]) -> 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

GetUSR(...)
GetUSR( (Mol)mol [, (int)confId=-1]) -> list : Returns a USR descriptor for one conformer of a molecule

GetUSRCAT(...)
GetUSRCAT( (Mol)mol [, (AtomPairsParameters)atomSelections=None [, (int)confId=-1]]) -> list : Returns a USRCAT descriptor for one conformer of a molecule

GetUSRDistributions(...)
GetUSRDistributions( (AtomPairsParameters)coords [, (AtomPairsParameters)points=None]) -> list : Returns the four USR distance distributions for a set of coordinates

GetUSRDistributionsFromPoints(...)
GetUSRDistributionsFromPoints( (AtomPairsParameters)coords, (AtomPairsParameters)points) -> list : Returns the USR distance distributions for a set of coordinates and points

GetUSRFromDistributions(...)
GetUSRFromDistributions( (AtomPairsParameters)distances) -> list : Returns the USR descriptor from a set of distance distributions

GetUSRScore(...)
GetUSRScore( (AtomPairsParameters)descriptor1, (AtomPairsParameters)descriptor2 [, (AtomPairsParameters)weights=[]]) -> float : Returns the USR score for two USR or USRCAT descriptors

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

MakePropertyRangeQuery(...)
MakePropertyRangeQuery( (str)name, (float)min, (float)max) -> PropertyRangeQuery : Generates a Range property for the specified property, between min and max query = MakePropertyRangeQuery('exactmw', 0, 500) query.Match( mol )

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]

_CalcAUTOCORR2D_version = '1.0.0'

_CalcAUTOCORR3D_version = '1.0.0'

_CalcAsphericity_version = '1.0.0'

_CalcChi0n_version = '1.2.0'

_CalcChi0v_version = '1.2.0'

_CalcChi1n_version = '1.2.0'

_CalcChi1v_version = '1.2.0'

_CalcChi2n_version = '1.2.0'

_CalcChi2v_version = '1.2.0'

_CalcChi3n_version = '1.2.0'

_CalcChi3v_version = '1.2.0'

_CalcChi4n_version = '1.2.0'

_CalcChi4v_version = '1.2.0'

_CalcChiNn_version = '1.2.0'

_CalcChiNv_version = '1.2.0'

_CalcCrippenDescriptors_version = '1.2.0'

_CalcEccentricity_version = '1.0.0'

_CalcExactMolWt_version = '1.0.0'

_CalcFractionCSP3_version = '1.0.0'

_CalcGETAWAY_version = '1.0.0'

_CalcHallKierAlpha_version = '1.2.0'

_CalcInertialShapeFactor_version = '1.0.0'

_CalcKappa1_version = '1.1.0'

_CalcKappa2_version = '1.1.0'

_CalcKappa3_version = '1.1.0'

_CalcLabuteASA_version = '1.0.2'

_CalcMORSE_version = '1.0.0'

_CalcMolFormula_version = '1.3.0'

_CalcMolWt_version = '1.0.0'

_CalcNPR1_version = '1.0.0'

_CalcNPR2_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'

_CalcNumAtomStereoCenters_version = '1.0.0'

_CalcNumBridgeheadAtoms_version = '1.0.0'

_CalcNumHBA_version = '2.0.1'

_CalcNumHBD_version = '2.0.1'

_CalcNumHeteroatoms_version = '1.0.1'

_CalcNumHeterocycles_version = '1.0.0'

_CalcNumLipinskiHBA_version = '1.0.0'

_CalcNumLipinskiHBD_version = '2.0.0'

_CalcNumRings_version = '1.0.1'

_CalcNumRotatableBonds_version = '3.0.0'

_CalcNumSaturatedCarbocycles_version = '1.0.0'

_CalcNumSaturatedHeterocycles_version = '1.0.0'

_CalcNumSaturatedRings_version = '1.0.0'

_CalcNumSpiroAtoms_version = '1.0.0'

_CalcNumUnspecifiedAtomStereoCenters_version = '1.0.0'

_CalcPBF_version = '1.0.0'

_CalcPMI1_version = '1.0.0'

_CalcPMI2_version = '1.0.0'

_CalcPMI3_version = '1.0.0'

_CalcRDF_version = '1.0.0'

_CalcRadiusOfGyration_version = '1.0.0'

_CalcSpherocityIndex_version = '1.0.0'

_CalcTPSA_version = '1.1.0'

_CalcWHIM_version = '1.0.0'

_ConnectivityInvariants_version = '1.0.0'

_FeatureInvariants_version = '0.1.0'

_MorganFingerprint_version = '1.0.0'

__package__ = None
hash(x)

Function Details

[hide private]

CalcAUTOCORR2D(...)


CalcAUTOCORR2D( (Mol)mol) -> list :
    Returns 2D Autocorrelation descriptors vector

    C++ signature :
        boost::python::list CalcAUTOCORR2D(RDKit::ROMol)

CalcAUTOCORR3D(...)


CalcAUTOCORR3D( (Mol)mol [, (int)confId=-1]) -> list :
    Returns 3D Autocorrelation descriptors vector

    C++ signature :
        boost::python::list CalcAUTOCORR3D(RDKit::ROMol [,int=-1])

CalcAsphericity(...)


CalcAsphericity( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

    C++ signature :
        double CalcAsphericity(RDKit::ROMol [,int=-1 [,bool=True]])

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]])

CalcEccentricity(...)


CalcEccentricity( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

    C++ signature :
        double CalcEccentricity(RDKit::ROMol [,int=-1 [,bool=True]])

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)

CalcGETAWAY(...)


CalcGETAWAY( (Mol)mol [, (int)confId=-1 [, (float)precision=2]]) -> list :
    Returns the GETAWAY descriptors vector

    C++ signature :
        boost::python::list CalcGETAWAY(RDKit::ROMol [,int=-1 [,double=2]])

CalcHallKierAlpha(...)


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

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

CalcInertialShapeFactor(...)


CalcInertialShapeFactor( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

    C++ signature :
        double CalcInertialShapeFactor(RDKit::ROMol [,int=-1 [,bool=True]])

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]])

CalcMORSE(...)


CalcMORSE( (Mol)mol [, (int)confId=-1]) -> list :
    Returns Molecule Representation of Structures based on Electron diffraction descriptors

    C++ signature :
        boost::python::list CalcMORSE(RDKit::ROMol [,int=-1])

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]])

CalcNPR1(...)


CalcNPR1( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

    C++ signature :
        double CalcNPR1(RDKit::ROMol [,int=-1 [,bool=True]])

CalcNPR2(...)


CalcNPR2( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

    C++ signature :
        double CalcNPR2(RDKit::ROMol [,int=-1 [,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)

CalcNumAtomStereoCenters(...)


CalcNumAtomStereoCenters( (Mol)mol) -> int :
    Returns the total number of atomic stereocenters (specified and unspecified)

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

CalcNumBridgeheadAtoms(...)


CalcNumBridgeheadAtoms( (Mol)mol [, (AtomPairsParameters)atoms=None]) -> int :
    Returns the number of bridgehead atoms (atoms shared between rings that share at least two bonds)

    C++ signature :
        unsigned int CalcNumBridgeheadAtoms(RDKit::ROMol [,boost::python::api::object=None])

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)

CalcNumHeterocycles(...)


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

    C++ signature :
        unsigned int CalcNumHeterocycles(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) -> int :
    returns the number of rotatable bonds for a molecule.
       strict = NumRotatableBondsOptions.NonStrict - Simple rotatable bond definition.
       strict = NumRotatableBondsOptions.Strict - (default) does not count things like
                amide or ester bonds
       strict = NumRotatableBondsOptions.StrictLinkages - handles linkages between ring
          systems.
          - Single bonds between aliphatic ring Cs are always rotatable. This
            means that the central bond in CC1CCCC(C)C1-C1C(C)CCCC1C is now 
            considered rotatable; it was not before
          - Heteroatoms in the linked rings no longer affect whether or not
            the linking bond is rotatable
          - the linking bond in systems like Cc1cccc(C)c1-c1c(C)cccc1 is now
             considered non-rotatable

    C++ signature :
        unsigned int CalcNumRotatableBonds(RDKit::ROMol,bool)

CalcNumRotatableBonds( (Mol)mol [, (NumRotatableBondsOptions)strict=rdkit.Chem.rdMolDescriptors.NumRotatableBondsOptions.Default]) -> int :
    returns the number of rotatable bonds for a molecule.
       strict = NumRotatableBondsOptions.NonStrict - Simple rotatable bond definition.
       strict = NumRotatableBondsOptions.Strict - (default) does not count things like
                amide or ester bonds
       strict = NumRotatableBondsOptions.StrictLinkages - handles linkages between ring
          systems.
          - Single bonds between aliphatic ring Cs are always rotatable. This
            means that the central bond in CC1CCCC(C)C1-C1C(C)CCCC1C is now 
            considered rotatable; it was not before
          - Heteroatoms in the linked rings no longer affect whether or not
            the linking bond is rotatable
          - the linking bond in systems like Cc1cccc(C)c1-c1c(C)cccc1 is now
             considered non-rotatable

    C++ signature :
        unsigned int CalcNumRotatableBonds(RDKit::ROMol [,RDKit::Descriptors::NumRotatableBondsOptions=rdkit.Chem.rdMolDescriptors.NumRotatableBondsOptions.Default])

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)

CalcNumSpiroAtoms(...)


CalcNumSpiroAtoms( (Mol)mol [, (AtomPairsParameters)atoms=None]) -> int :
    Returns the number of spiro atoms (atoms shared between rings that share exactly one atom)

    C++ signature :
        unsigned int CalcNumSpiroAtoms(RDKit::ROMol [,boost::python::api::object=None])

CalcNumUnspecifiedAtomStereoCenters(...)


CalcNumUnspecifiedAtomStereoCenters( (Mol)mol) -> int :
    Returns the number of unspecified atomic stereocenters

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

CalcPBF(...)


CalcPBF( (Mol)mol [, (int)confId=-1]) -> float :
    Returns the PBF (plane of best fit) descriptor (http://dx.doi.org/10.1021/ci300293f)

    C++ signature :
        double CalcPBF(RDKit::ROMol [,int=-1])

CalcPMI1(...)


CalcPMI1( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

    C++ signature :
        double CalcPMI1(RDKit::ROMol [,int=-1 [,bool=True]])

CalcPMI2(...)


CalcPMI2( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

    C++ signature :
        double CalcPMI2(RDKit::ROMol [,int=-1 [,bool=True]])

CalcPMI3(...)


CalcPMI3( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

    C++ signature :
        double CalcPMI3(RDKit::ROMol [,int=-1 [,bool=True]])

CalcRDF(...)


CalcRDF( (Mol)mol [, (int)confId=-1]) -> list :
    Returns radial distribution fonction descriptors (RDF)

    C++ signature :
        boost::python::list CalcRDF(RDKit::ROMol [,int=-1])

CalcRadiusOfGyration(...)


CalcRadiusOfGyration( (Mol)mol [, (int)confId=-1 [, (bool)useAtomicMasses=True]]) -> float :

    C++ signature :
        double CalcRadiusOfGyration(RDKit::ROMol [,int=-1 [,bool=True]])

CalcSpherocityIndex(...)


CalcSpherocityIndex( (Mol)mol [, (int)confId=-1]) -> float :

    C++ signature :
        double CalcSpherocityIndex(RDKit::ROMol [,int=-1])

CalcTPSA(...)


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

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

CalcWHIM(...)


CalcWHIM( (Mol)mol [, (int)confId=-1 [, (float)thresh=0.001]]) -> list :
    Returns the WHIM descriptors vector

    C++ signature :
        boost::python::list CalcWHIM(RDKit::ROMol [,int=-1 [,double=0.001]])

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]])

GetAtomPairCode(...)


GetAtomPairCode( (int)atom1Code, (int)atom2Code, (int)distance [, (bool)includeChirality=False]) -> int :
    Returns the atom-pair code (hash) for a pair of atoms separated by a certain number of bonds

    C++ signature :
        unsigned int GetAtomPairCode(unsigned int,unsigned int,unsigned int [,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 [, (int)confId=-1]]]]]]]]) -> 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 [,int=-1]]]]]]]])

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 [, (int)confId=-1]]]]]]]]]) -> 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 [,int=-1]]]]]]]]])

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 [, (int)confId=-1]]]]]]]]]]) -> 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 [,int=-1]]]]]]]]]])

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]]]]])

GetUSR(...)


GetUSR( (Mol)mol [, (int)confId=-1]) -> list :
    Returns a USR descriptor for one conformer of a molecule

    C++ signature :
        boost::python::list GetUSR(RDKit::ROMol [,int=-1])

GetUSRCAT(...)


GetUSRCAT( (Mol)mol [, (AtomPairsParameters)atomSelections=None [, (int)confId=-1]]) -> list :
    Returns a USRCAT descriptor for one conformer of a molecule

    C++ signature :
        boost::python::list GetUSRCAT(RDKit::ROMol [,boost::python::api::object=None [,int=-1]])

GetUSRDistributions(...)


GetUSRDistributions( (AtomPairsParameters)coords [, (AtomPairsParameters)points=None]) -> list :
    Returns the four USR distance distributions for a set of coordinates

    C++ signature :
        boost::python::list GetUSRDistributions(boost::python::api::object [,boost::python::api::object=None])

GetUSRDistributionsFromPoints(...)


GetUSRDistributionsFromPoints( (AtomPairsParameters)coords, (AtomPairsParameters)points) -> list :
    Returns the USR distance distributions for a set of coordinates and points

    C++ signature :
        boost::python::list GetUSRDistributionsFromPoints(boost::python::api::object,boost::python::api::object)

GetUSRFromDistributions(...)


GetUSRFromDistributions( (AtomPairsParameters)distances) -> list :
    Returns the USR descriptor from a set of distance distributions

    C++ signature :
        boost::python::list GetUSRFromDistributions(boost::python::api::object)

GetUSRScore(...)


GetUSRScore( (AtomPairsParameters)descriptor1, (AtomPairsParameters)descriptor2 [, (AtomPairsParameters)weights=[]]) -> float :
    Returns the USR score for two USR or USRCAT descriptors

    C++ signature :
        double GetUSRScore(boost::python::api::object,boost::python::api::object [,boost::python::api::object=[]])

MQNs_(...)


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

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

MakePropertyRangeQuery(...)


MakePropertyRangeQuery( (str)name, (float)min, (float)max) -> PropertyRangeQuery :
    Generates a Range property for the specified property, between min and max
    query = MakePropertyRangeQuery('exactmw', 0, 500)
    query.Match( mol )

    C++ signature :
        Queries::RangeQuery<double, RDKit::ROMol const&, true>* MakePropertyRangeQuery(std::string,double,double)

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])