Module rdMolDescriptors


Classes

AtomPairsParameters
NumRotatableBondsOptions
Properties
PropertyFunctor
PropertyRangeQuery
PythonPropertyFunctor

Functions

CalcAsphericity
CalcChi0n
CalcChi0v
CalcChi1n
CalcChi1v
CalcChi2n
CalcChi2v
CalcChi3n
CalcChi3v
CalcChi4n
CalcChi4v
CalcChiNn
CalcChiNv
CalcCrippenDescriptors
CalcEccentricity
CalcExactMolWt
CalcFractionCSP3
CalcHallKierAlpha
CalcInertialShapeFactor
CalcKappa1
CalcKappa2
CalcKappa3
CalcLabuteASA
CalcMolFormula
CalcNPR1
CalcNPR2
CalcNumAliphaticCarbocycles
CalcNumAliphaticHeterocycles
CalcNumAliphaticRings
CalcNumAmideBonds
CalcNumAromaticCarbocycles
CalcNumAromaticHeterocycles
CalcNumAromaticRings
CalcNumAtomStereoCenters
CalcNumBridgeheadAtoms
CalcNumHBA
CalcNumHBD
CalcNumHeteroatoms
CalcNumHeterocycles
CalcNumLipinskiHBA
CalcNumLipinskiHBD
CalcNumRings
CalcNumRotatableBonds
CalcNumSaturatedCarbocycles
CalcNumSaturatedHeterocycles
CalcNumSaturatedRings
CalcNumSpiroAtoms
CalcNumUnspecifiedAtomStereoCenters
CalcPBF
CalcPMI1
CalcPMI2
CalcPMI3
CalcRadiusOfGyration
CalcSpherocityIndex
CalcTPSA
GetAtomPairAtomCode
GetAtomPairFingerprint
GetConnectivityInvariants
GetFeatureInvariants
GetHashedAtomPairFingerprint
GetHashedAtomPairFingerprintAsBitVect
GetHashedMorganFingerprint
GetHashedTopologicalTorsionFingerprint
GetHashedTopologicalTorsionFingerprintAsBitVect
GetMACCSKeysFingerprint
GetMorganFingerprint
GetMorganFingerprintAsBitVect
GetTopologicalTorsionFingerprint
MQNs_
MakePropertyRangeQuery
PEOE_VSA_
SMR_VSA_
SlogP_VSA_
_CalcCrippenContribs
_CalcLabuteASAContribs
_CalcMolWt
_CalcTPSAContribs

Variables

_CalcAsphericity_version
_CalcChi0n_version
_CalcChi0v_version
_CalcChi1n_version
_CalcChi1v_version
_CalcChi2n_version
_CalcChi2v_version
_CalcChi3n_version
_CalcChi3v_version
_CalcChi4n_version
_CalcChi4v_version
_CalcChiNn_version
_CalcChiNv_version
_CalcCrippenDescriptors_version
_CalcEccentricity_version
_CalcExactMolWt_version
_CalcFractionCSP3_version
_CalcHallKierAlpha_version
_CalcInertialShapeFactor_version
_CalcKappa1_version
_CalcKappa2_version
_CalcKappa3_version
_CalcLabuteASA_version
_CalcMolFormula_version
_CalcMolWt_version
_CalcNPR1_version
_CalcNPR2_version
_CalcNumAliphaticCarbocycles_version
_CalcNumAliphaticHeterocycles_version
_CalcNumAliphaticRings_version
_CalcNumAmideBonds_version
_CalcNumAromaticCarbocycles_version
_CalcNumAromaticHeterocycles_version
_CalcNumAromaticRings_version
_CalcNumAtomStereoCenters_version
_CalcNumBridgeheadAtoms_version
_CalcNumHBA_version
_CalcNumHBD_version
_CalcNumHeteroatoms_version
_CalcNumHeterocycles_version
_CalcNumLipinskiHBA_version
_CalcNumLipinskiHBD_version
_CalcNumRings_version
_CalcNumRotatableBonds_version
_CalcNumSaturatedCarbocycles_version
_CalcNumSaturatedHeterocycles_version
_CalcNumSaturatedRings_version
_CalcNumSpiroAtoms_version
_CalcNumUnspecifiedAtomStereoCenters_version
_CalcPBF_version
_CalcPMI1_version
_CalcPMI2_version
_CalcPMI3_version
_CalcRadiusOfGyration_version
_CalcSpherocityIndex_version
_CalcTPSA_version
_ConnectivityInvariants_version
_FeatureInvariants_version
_MorganFingerprint_version
__package__

[hide private]