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CalcChi0n(...)
CalcChi0n( (Mol)mol [, (bool)force=False]) -> float : |
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CalcChi0v(...)
CalcChi0v( (Mol)mol [, (bool)force=False]) -> float : |
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CalcChi1n(...)
CalcChi1n( (Mol)mol [, (bool)force=False]) -> float : |
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CalcChi1v(...)
CalcChi1v( (Mol)mol [, (bool)force=False]) -> float : |
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CalcChi2n(...)
CalcChi2n( (Mol)mol [, (bool)force=False]) -> float : |
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CalcChi2v(...)
CalcChi2v( (Mol)mol [, (bool)force=False]) -> float : |
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CalcChi3n(...)
CalcChi3n( (Mol)mol [, (bool)force=False]) -> float : |
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CalcChi3v(...)
CalcChi3v( (Mol)mol [, (bool)force=False]) -> float : |
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CalcChi4n(...)
CalcChi4n( (Mol)mol [, (bool)force=False]) -> float : |
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CalcChi4v(...)
CalcChi4v( (Mol)mol [, (bool)force=False]) -> float : |
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CalcChiNn(...)
CalcChiNn( (Mol)mol, (int)n [, (bool)force=False]) -> float : |
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CalcChiNv(...)
CalcChiNv( (Mol)mol, (int)n [, (bool)force=False]) -> float : |
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CalcCrippenDescriptors(...)
CalcCrippenDescriptors( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> tuple :
returns a 2-tuple with the Wildman-Crippen logp,mr values |
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CalcExactMolWt(...)
CalcExactMolWt( (Mol)mol [, (bool)onlyHeavy=False]) -> float :
returns the molecule's exact molecular weight |
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CalcFractionCSP3(...)
CalcFractionCSP3( (Mol)mol) -> float :
returns the fraction of C atoms that are SP3 hybridized |
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CalcHallKierAlpha(...)
CalcHallKierAlpha( (Mol)mol [, (AtomPairsParameters)atomContribs=None]) -> float : |
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CalcLabuteASA(...)
CalcLabuteASA( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> float :
returns the Labute ASA value for a molecule |
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CalcMolFormula(...)
CalcMolFormula( (Mol)mol [, (bool)separateIsotopes=False [, (bool)abbreviateHIsotopes=True]]) -> str :
returns the molecule's formula |
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CalcNumAliphaticCarbocycles(...)
CalcNumAliphaticCarbocycles( (Mol)mol) -> int :
returns the number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule |
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CalcNumAliphaticHeterocycles(...)
CalcNumAliphaticHeterocycles( (Mol)mol) -> int :
returns the number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule |
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CalcNumAliphaticRings(...)
CalcNumAliphaticRings( (Mol)mol) -> int :
returns the number of aliphatic (containing at least one non-aromatic bond) rings for a molecule |
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CalcNumAmideBonds(...)
CalcNumAmideBonds( (Mol)mol) -> int :
returns the number of amide bonds in a molecule |
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CalcNumAromaticCarbocycles(...)
CalcNumAromaticCarbocycles( (Mol)mol) -> int :
returns the number of aromatic carbocycles for a molecule |
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CalcNumAromaticHeterocycles(...)
CalcNumAromaticHeterocycles( (Mol)mol) -> int :
returns the number of aromatic heterocycles for a molecule |
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CalcNumAromaticRings(...)
CalcNumAromaticRings( (Mol)mol) -> int :
returns the number of aromatic rings for a molecule |
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CalcNumBridgeheadAtoms(...)
CalcNumBridgeheadAtoms( (Mol)mol [, (AtomPairsParameters)atoms=None]) -> int :
Returns the number of bridgehead atoms (atoms shared between rings that share at least two bonds) |
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CalcNumHBA(...)
CalcNumHBA( (Mol)mol) -> int :
returns the number of H-bond acceptors for a molecule |
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CalcNumHBD(...)
CalcNumHBD( (Mol)mol) -> int :
returns the number of H-bond donors for a molecule |
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CalcNumHeteroatoms(...)
CalcNumHeteroatoms( (Mol)mol) -> int :
returns the number of heteroatoms for a molecule |
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CalcNumHeterocycles(...)
CalcNumHeterocycles( (Mol)mol) -> int :
returns the number of heterocycles for a molecule |
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CalcNumLipinskiHBA(...)
CalcNumLipinskiHBA( (Mol)mol) -> int :
returns the number of Lipinski H-bond acceptors for a molecule |
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CalcNumLipinskiHBD(...)
CalcNumLipinskiHBD( (Mol)mol) -> int :
returns the number of Lipinski H-bond donors for a molecule |
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CalcNumRings(...)
CalcNumRings( (Mol)mol) -> int :
returns the number of rings for a molecule |
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CalcNumRotatableBonds(...)
CalcNumRotatableBonds( (Mol)mol, (bool)strict) -> int :
returns the number of rotatable bonds for a molecule. |
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CalcNumSaturatedCarbocycles(...)
CalcNumSaturatedCarbocycles( (Mol)mol) -> int :
returns the number of saturated carbocycles for a molecule |
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CalcNumSaturatedHeterocycles(...)
CalcNumSaturatedHeterocycles( (Mol)mol) -> int :
returns the number of saturated heterocycles for a molecule |
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CalcNumSaturatedRings(...)
CalcNumSaturatedRings( (Mol)mol) -> int :
returns the number of saturated rings for a molecule |
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CalcNumSpiroAtoms(...)
CalcNumSpiroAtoms( (Mol)mol [, (AtomPairsParameters)atoms=None]) -> int :
Returns the number of spiro atoms (atoms shared between rings that share exactly one atom) |
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CalcTPSA(...)
CalcTPSA( (Mol)mol [, (bool)force=False]) -> float :
returns the TPSA value for a molecule |
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GetAtomPairAtomCode(...)
GetAtomPairAtomCode( (Atom)atom [, (int)branchSubtract=0 [, (bool)includeChirality=False]]) -> int :
Returns the atom code (hash) for an atom |
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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 |
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GetConnectivityInvariants(...)
GetConnectivityInvariants( (Mol)mol [, (bool)includeRingMembership=True]) -> list :
Returns connectivity invariants (ECFP-like) for a molecule. |
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GetFeatureInvariants(...)
GetFeatureInvariants( (Mol)mol) -> list :
Returns feature invariants (FCFP-like) for a molecule. |
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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 |
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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 |
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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 |
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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 |
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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 |
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GetMACCSKeysFingerprint(...)
GetMACCSKeysFingerprint( (Mol)mol) -> ExplicitBitVect :
Returns the MACCS keys for a molecule as an ExplicitBitVect |
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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 |
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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 |
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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 |
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MQNs_(...)
MQNs_( (Mol)mol [, (bool)force=False]) -> list : |
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PEOE_VSA_(...)
PEOE_VSA_( (Mol)mol [, (AtomPairsParameters)bins=[] [, (bool)force=False]]) -> list : |
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SMR_VSA_(...)
SMR_VSA_( (Mol)mol [, (AtomPairsParameters)bins=[] [, (bool)force=False]]) -> list : |
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SlogP_VSA_(...)
SlogP_VSA_( (Mol)mol [, (AtomPairsParameters)bins=[] [, (bool)force=False]]) -> list : |
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_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 |
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_CalcLabuteASAContribs(...)
_CalcLabuteASAContribs( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> tuple :
returns a list of atomic contributions to the Labute ASA |
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_CalcMolWt(...)
_CalcMolWt( (Mol)mol [, (bool)onlyHeavy=False]) -> float :
returns the molecule's molecular weight |
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_CalcTPSAContribs(...)
_CalcTPSAContribs( (Mol)mol [, (bool)force=False]) -> tuple :
returns a list of atomic contributions to the TPSA |
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_CalcChi0n_version = ' 1.2.0 '
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_CalcChi0v_version = ' 1.2.0 '
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_CalcChi1n_version = ' 1.2.0 '
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_CalcChi1v_version = ' 1.2.0 '
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_CalcChi2n_version = ' 1.2.0 '
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_CalcChi2v_version = ' 1.2.0 '
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_CalcChi3n_version = ' 1.2.0 '
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_CalcChi3v_version = ' 1.2.0 '
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_CalcChi4n_version = ' 1.2.0 '
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_CalcChi4v_version = ' 1.2.0 '
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_CalcChiNn_version = ' 1.2.0 '
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_CalcChiNv_version = ' 1.2.0 '
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_CalcCrippenDescriptors_version = ' 1.2.0 '
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_CalcExactMolWt_version = ' 1.0.0 '
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_CalcFractionCSP3_version = ' 1.0.0 '
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_CalcHallKierAlpha_version = ' 1.2.0 '
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_CalcKappa1_version = ' 1.1.0 '
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_CalcKappa2_version = ' 1.1.0 '
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_CalcKappa3_version = ' 1.1.0 '
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_CalcLabuteASA_version = ' 1.0.2 '
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_CalcMolFormula_version = ' 1.3.0 '
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_CalcMolWt_version = ' 1.0.0 '
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_CalcNumAliphaticCarbocycles_version = ' 1.0.0 '
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_CalcNumAliphaticHeterocycles_version = ' 1.0.0 '
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_CalcNumAliphaticRings_version = ' 1.0.0 '
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_CalcNumAmideBonds_version = ' 1.0.0 '
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_CalcNumAromaticCarbocycles_version = ' 1.0.0 '
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_CalcNumAromaticHeterocycles_version = ' 1.0.0 '
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_CalcNumAromaticRings_version = ' 1.0.0 '
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_CalcNumBridgeheadAtoms_version = ' 1.0.0 '
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_CalcNumHBA_version = ' 2.0.1 '
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_CalcNumHBD_version = ' 2.0.1 '
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_CalcNumHeteroatoms_version = ' 1.0.1 '
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_CalcNumHeterocycles_version = ' 1.0.0 '
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_CalcNumLipinskiHBA_version = ' 1.0.0 '
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_CalcNumLipinskiHBD_version = ' 2.0.0 '
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_CalcNumRings_version = ' 1.0.1 '
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_CalcNumRotatableBonds_version = ' 3.0.0 '
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_CalcNumSaturatedCarbocycles_version = ' 1.0.0 '
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_CalcNumSaturatedHeterocycles_version = ' 1.0.0 '
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_CalcNumSaturatedRings_version = ' 1.0.0 '
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_CalcNumSpiroAtoms_version = ' 1.0.0 '
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_CalcTPSA_version = ' 1.1.0 '
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_ConnectivityInvariants_version = ' 1.0.0 '
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_FeatureInvariants_version = ' 0.1.0 '
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_MorganFingerprint_version = ' 1.0.0 '
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__package__ = None
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