Module rdMolDescriptors

Classes

AtomPairsParameters

Functions

CalcCrippenDescriptors
CalcExactMolWt
CalcLabuteASA
CalcMolFormula
CalcNumAmideBonds
CalcNumHBA
CalcNumHBD
CalcNumHeteroatoms
CalcNumLipinskiHBA
CalcNumLipinskiHBD
CalcNumRings
CalcNumRotatableBonds
CalcTPSA
GetAtomPairAtomCode
GetAtomPairFingerprint
GetConnectivityInvariants
GetFeatureInvariants
GetHashedAtomPairFingerprint
GetHashedAtomPairFingerprintAsBitVect
GetHashedTopologicalTorsionFingerprint
GetHashedTopologicalTorsionFingerprintAsBitVect
GetMorganFingerprint
GetMorganFingerprintAsBitVect
GetTopologicalTorsionFingerprint
PEOE_VSA_
SMR_VSA_
SlogP_VSA_
_CalcCrippenContribs
_CalcLabuteASAContribs
_CalcMolWt
_CalcTPSAContribs

Variables

_CalcCrippenDescriptors_version
_CalcExactMolWt_version
_CalcLabuteASA_version
_CalcMolFormula_version
_CalcMolWt_version
_CalcNumAmideBonds_version
_CalcNumHBA_version
_CalcNumHBD_version
_CalcNumHeteroatoms_version
_CalcNumLipinskiHBA_version
_CalcNumLipinskiHBD_version
_CalcNumRings_version
_CalcNumRotatableBonds_version
_CalcTPSA_version
_ConnectivityInvariants_version
_FeatureInvariants_version
_MorganFingerprint_version
__package__
[hide private]