rdkit.Chem.rdMolDescriptors

Package rdkit :: Package Chem :: Module rdMolDescriptors |
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# 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])