OBForceField and OBFFConstraints¶
OBForceField |
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OBFFConstraints |
Documentation¶
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class
OBForceField¶ -
AddInterGroup(self: pyOBabel.pyOBabel.OBForceField, group: pyOBabel.pyOBabel.OBBitVec) → None¶
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AddInterGroups(self: pyOBabel.pyOBabel.OBForceField, group1: pyOBabel.pyOBabel.OBBitVec, group2: pyOBabel.pyOBabel.OBBitVec) → None¶
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AddIntraGroup(self: pyOBabel.pyOBabel.OBForceField, group: pyOBabel.pyOBabel.OBBitVec) → None¶
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ClearGroups(self: pyOBabel.pyOBabel.OBForceField) → None¶
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ConjugateGradients(self: pyOBabel.pyOBabel.OBForceField, steps: int, econv: float=9.999999974752427e-07, method: int=2) → None¶
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ConjugateGradientsInitialize(self: pyOBabel.pyOBabel.OBForceField, steps: int, econv: float=9.999999974752427e-07, method: int=2) → None¶
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ConjugateGradientsTakeNSteps(self: pyOBabel.pyOBabel.OBForceField, n: int) → bool¶
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CorrectVelocities(self: pyOBabel.pyOBabel.OBForceField) → None¶
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DetectExplosion(self: pyOBabel.pyOBabel.OBForceField) → bool¶
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DistanceGeometry(self: pyOBabel.pyOBabel.OBForceField) → None¶
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E_Angle(self: pyOBabel.pyOBabel.OBForceField, arg0: bool) → float¶
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E_Bond(self: pyOBabel.pyOBabel.OBForceField, arg0: bool) → float¶
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E_Electrostatic(self: pyOBabel.pyOBabel.OBForceField, arg0: bool) → float¶
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E_OOP(self: pyOBabel.pyOBabel.OBForceField, arg0: bool) → float¶
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E_StrBnd(self: pyOBabel.pyOBabel.OBForceField, arg0: bool) → float¶
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E_Torsion(self: pyOBabel.pyOBabel.OBForceField, arg0: bool) → float¶
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E_VDW(self: pyOBabel.pyOBabel.OBForceField, arg0: bool) → float¶
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EnableAllPairs(self: pyOBabel.pyOBabel.OBForceField) → None¶
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EnableCutOff(self: pyOBabel.pyOBabel.OBForceField, enable: bool) → None¶
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Energy(self: pyOBabel.pyOBabel.OBForceField, arg0: bool) → float¶
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FastRotorSearch(self: pyOBabel.pyOBabel.OBForceField, permute: bool=True) → int¶
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FindForceField(arg0: str) → pyOBabel.pyOBabel.OBForceField¶
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FindType(arg0: str) → pyOBabel.pyOBabel.OBForceField¶
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GenerateVelocities(self: pyOBabel.pyOBabel.OBForceField) → None¶
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GetAtomTypes(self: pyOBabel.pyOBabel.OBForceField, mol: pyOBabel.pyOBabel.OBMol) → bool¶
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GetConformers(self: pyOBabel.pyOBabel.OBForceField, mol: pyOBabel.pyOBabel.OBMol) → bool¶
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GetConstraints(self: pyOBabel.pyOBabel.OBForceField) → pyOBabel.pyOBabel.OBFFConstraints¶
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GetCoordinates(self: pyOBabel.pyOBabel.OBForceField, mol: pyOBabel.pyOBabel.OBMol) → bool¶
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GetElectrostaticCutOff(self: pyOBabel.pyOBabel.OBForceField) → float¶
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GetLineSearchType(self: pyOBabel.pyOBabel.OBForceField) → int¶
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GetLogLevel(self: pyOBabel.pyOBabel.OBForceField) → int¶
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GetNumElectrostaticPairs(self: pyOBabel.pyOBabel.OBForceField) → int¶
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GetNumPairs(self: pyOBabel.pyOBabel.OBForceField) → int¶
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GetNumVDWPairs(self: pyOBabel.pyOBabel.OBForceField) → int¶
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GetUnit(self: pyOBabel.pyOBabel.OBForceField) → str¶
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GetUpdateFrequency(self: pyOBabel.pyOBabel.OBForceField) → int¶
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GetVDWCutOff(self: pyOBabel.pyOBabel.OBForceField) → float¶
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HasAnalyticalGradients(self: pyOBabel.pyOBabel.OBForceField) → bool¶
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HasGroups(self: pyOBabel.pyOBabel.OBForceField) → bool¶
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IsCutOffEnabled(self: pyOBabel.pyOBabel.OBForceField) → bool¶
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IsSetupNeeded(self: pyOBabel.pyOBabel.OBForceField, mol: pyOBabel.pyOBabel.OBMol) → bool¶
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LineSearch(self: pyOBabel.pyOBabel.OBForceField, atom: pyOBabel.pyOBabel.OBAtom, direction: pyOBabel.pyOBabel.vector3) → pyOBabel.pyOBabel.vector3¶
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MakeNewInstance(self: pyOBabel.pyOBabel.OBForceField) → pyOBabel.pyOBabel.OBForceField¶
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MolecularDynamicsTakeNSteps(self: pyOBabel.pyOBabel.OBForceField, steps: int, Temperature: float, timestep: float=0.001, method: int=2) → None¶
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OBFFLog(self: pyOBabel.pyOBabel.OBForceField, msg: str) → None¶
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ParseParamFile(self: pyOBabel.pyOBabel.OBForceField) → bool¶
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PrintFormalCharges(self: pyOBabel.pyOBabel.OBForceField) → None¶
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PrintPartialCharges(self: pyOBabel.pyOBabel.OBForceField) → None¶
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PrintTypes(self: pyOBabel.pyOBabel.OBForceField) → None¶
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PrintVelocities(self: pyOBabel.pyOBabel.OBForceField) → None¶
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RandomRotorSearch(self: pyOBabel.pyOBabel.OBForceField, conformers: int, geomSteps: int=2500, sampleRingBonds: bool=False) → None¶
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RandomRotorSearchInitialize(self: pyOBabel.pyOBabel.OBForceField, conformers: int, geomSteps: int=2500, sampleRingBonds: bool=False) → None¶
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RandomRotorSearchNextConformer(self: pyOBabel.pyOBabel.OBForceField, geomSteps: int=2500) → bool¶
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SetConformers(self: pyOBabel.pyOBabel.OBForceField, mol: pyOBabel.pyOBabel.OBMol) → bool¶
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SetConstraints(self: pyOBabel.pyOBabel.OBForceField, constraints: pyOBabel.pyOBabel.OBFFConstraints) → None¶
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SetCoordinates(self: pyOBabel.pyOBabel.OBForceField, mol: pyOBabel.pyOBabel.OBMol) → bool¶
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SetElectrostaticCutOff(self: pyOBabel.pyOBabel.OBForceField, r: float) → None¶
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SetFixAtom(self: pyOBabel.pyOBabel.OBForceField, index: int) → None¶
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SetFormalCharges(self: pyOBabel.pyOBabel.OBForceField) → bool¶
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SetIgnoreAtom(self: pyOBabel.pyOBabel.OBForceField, arg0: int) → None¶
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SetLineSearchType(self: pyOBabel.pyOBabel.OBForceField, type: int) → None¶
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SetLogLevel(self: pyOBabel.pyOBabel.OBForceField, arg0: int) → bool¶
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SetParameterFile(self: pyOBabel.pyOBabel.OBForceField, filename: str) → None¶
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SetPartialCharges(self: pyOBabel.pyOBabel.OBForceField) → bool¶
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SetTypes(self: pyOBabel.pyOBabel.OBForceField) → bool¶
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SetUpdateFrequency(self: pyOBabel.pyOBabel.OBForceField, f: int) → None¶
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SetVDWCutOff(self: pyOBabel.pyOBabel.OBForceField, r: float) → None¶
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Setup(self: pyOBabel.pyOBabel.OBForceField, arg0: pyOBabel.pyOBabel.OBMol) → bool¶
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SetupCalculations(self: pyOBabel.pyOBabel.OBForceField) → bool¶
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SetupPointers(self: pyOBabel.pyOBabel.OBForceField) → bool¶
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SetupWithConstraints(self: pyOBabel.pyOBabel.OBForceField, arg0: pyOBabel.pyOBabel.OBMol, arg1: pyOBabel.pyOBabel.OBFFConstraints) → bool¶
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SteepestDescent(self: pyOBabel.pyOBabel.OBForceField, steps: int, econv: float=9.999999974752427e-07, method: int=2) → None¶
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SteepestDescentInitialize(self: pyOBabel.pyOBabel.OBForceField, steps: int, econv: float=9.999999974752427e-07, method: int=2) → None¶
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SteepestDescentTakeNSteps(self: pyOBabel.pyOBabel.OBForceField, n: int) → bool¶
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SystematicRotorSearch(self: pyOBabel.pyOBabel.OBForceField, geomSteps: int=2500, sampleRingBonds: bool=False) → None¶
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SystematicRotorSearchInitialize(self: pyOBabel.pyOBabel.OBForceField, geomSteps: int=2500, sampleRingBonds: bool=False) → int¶
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SystematicRotorSearchNextConformer(self: pyOBabel.pyOBabel.OBForceField, geomSteps: int=2500) → bool¶
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UnsetFixAtom(self: pyOBabel.pyOBabel.OBForceField) → None¶
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UnsetIgnoreAtom(self: pyOBabel.pyOBabel.OBForceField) → None¶
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UpdateConformers(self: pyOBabel.pyOBabel.OBForceField, mol: pyOBabel.pyOBabel.OBMol) → bool¶
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UpdateCoordinates(self: pyOBabel.pyOBabel.OBForceField, mol: pyOBabel.pyOBabel.OBMol) → bool¶
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UpdatePairsSimple(self: pyOBabel.pyOBabel.OBForceField) → None¶
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Validate(self: pyOBabel.pyOBabel.OBForceField) → bool¶
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ValidateConjugateGradients(self: pyOBabel.pyOBabel.OBForceField, steps: int) → None¶
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ValidateGradientError(self: pyOBabel.pyOBabel.OBForceField, numgrad: pyOBabel.pyOBabel.vector3, anagrad: pyOBabel.pyOBabel.vector3) → pyOBabel.pyOBabel.vector3¶
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ValidateGradients(self: pyOBabel.pyOBabel.OBForceField) → bool¶
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ValidateLineSearch(self: pyOBabel.pyOBabel.OBForceField, atom: pyOBabel.pyOBabel.OBAtom, direction: pyOBabel.pyOBabel.vector3) → pyOBabel.pyOBabel.vector3¶
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ValidateSteepestDescent(self: pyOBabel.pyOBabel.OBForceField, steps: int) → None¶
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WeightedRotorSearch(self: pyOBabel.pyOBabel.OBForceField, conformers: int, geomSteps: int=2500, sampleRingBonds: bool=False) → None¶
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class
OBFFConstraints¶ -
AddAngleConstraint(self: pyOBabel.pyOBabel.OBFFConstraints, a: int, b: int, c: int, angle: float) → None¶
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AddAtomConstraint(self: pyOBabel.pyOBabel.OBFFConstraints, a: int) → None¶
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AddAtomXConstraint(self: pyOBabel.pyOBabel.OBFFConstraints, a: int) → None¶
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AddAtomYConstraint(self: pyOBabel.pyOBabel.OBFFConstraints, a: int) → None¶
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AddAtomZConstraint(self: pyOBabel.pyOBabel.OBFFConstraints, a: int) → None¶
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AddDistanceConstraint(self: pyOBabel.pyOBabel.OBFFConstraints, a: int, b: int, length: float) → None¶
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AddIgnore(self: pyOBabel.pyOBabel.OBFFConstraints, a: int) → None¶
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AddTorsionConstraint(self: pyOBabel.pyOBabel.OBFFConstraints, a: int, b: int, b: int, d: int, torsion: float) → None¶
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Clear(self: pyOBabel.pyOBabel.OBFFConstraints) → None¶
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DeleteConstraint(self: pyOBabel.pyOBabel.OBFFConstraints, index: int) → None¶
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GetConstraintAtomA(self: pyOBabel.pyOBabel.OBFFConstraints, index: int) → int¶
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GetConstraintAtomB(self: pyOBabel.pyOBabel.OBFFConstraints, index: int) → int¶
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GetConstraintAtomC(self: pyOBabel.pyOBabel.OBFFConstraints, index: int) → int¶
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GetConstraintAtomD(self: pyOBabel.pyOBabel.OBFFConstraints, index: int) → int¶
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GetConstraintEnergy(self: pyOBabel.pyOBabel.OBFFConstraints) → float¶
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GetConstraintType(self: pyOBabel.pyOBabel.OBFFConstraints, index: int) → int¶
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GetConstraintValue(self: pyOBabel.pyOBabel.OBFFConstraints, index: int) → float¶
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GetFactor(self: pyOBabel.pyOBabel.OBFFConstraints) → float¶
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GetFixedBitVec(self: pyOBabel.pyOBabel.OBFFConstraints) → pyOBabel.pyOBabel.OBBitVec¶
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GetGradient(self: pyOBabel.pyOBabel.OBFFConstraints, a: int) → pyOBabel.pyOBabel.vector3¶
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GetIgnoredBitVec(self: pyOBabel.pyOBabel.OBFFConstraints) → pyOBabel.pyOBabel.OBBitVec¶
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IsFixed(self: pyOBabel.pyOBabel.OBFFConstraints, a: int) → bool¶
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IsIgnored(self: pyOBabel.pyOBabel.OBFFConstraints, a: int) → bool¶
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IsXFixed(self: pyOBabel.pyOBabel.OBFFConstraints, a: int) → bool¶
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IsYFixed(self: pyOBabel.pyOBabel.OBFFConstraints, a: int) → bool¶
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IsZFixed(self: pyOBabel.pyOBabel.OBFFConstraints, a: int) → bool¶
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SetFactor(self: pyOBabel.pyOBabel.OBFFConstraints, factor: float) → None¶
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Setup(self: pyOBabel.pyOBabel.OBFFConstraints, mol: pyOBabel.pyOBabel.OBMol) → None¶
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