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GasteigerState OpenBabel::GasteigerState
GenerateAromElem OpenBabel
GenerateByteCodes OpenBabel
GenerateDefaultBond OpenBabel
generateDiagram
OpenBabel::generateDiagram(OBMol *pmol) OpenBabel::generateDiagram(const std::vector< int > iA1, const std::vector< int > iA2, std::vector< double > &rx, std::vector< double > &ry, int nAtoms, int nBonds) OpenBabel::generateDiagram(OBMol *pmol, std::ostream &ofs)
GenerateElement OpenBabel
GenerateSequence OpenBabel
GenerateVelocities OpenBabel::OBForceField
Get
OpenBabel::matrix3x3::Get() OpenBabel::vector3::Get()
get_bonds_of_ring OpenBabel
get_rmat OpenBabel
get_roots_3_3 OpenBabel
GetA OpenBabel::OBUnitCell
GetAccuracy OpenBabel::OBSpectrophore
GetADs OpenBabel::OBTorsion
GetAgent OpenBabel::OBReaction
GetAlias OpenBabel::AliasData
GetAlignment OpenBabel::OBAlign
GetAllData OpenBabel::OBBase
GetAllredRochowElectroNeg
OpenBabel::OBElement::GetAllredRochowElectroNeg() OpenBabel::OBElementTable::GetAllredRochowElectroNeg()
GetAlpha OpenBabel::OBUnitCell
GetAlphaHOMO OpenBabel::OBOrbitalData
GetAlphaOrbitals OpenBabel::OBOrbitalData
GetAminoAcidProperty OpenBabel::OBResidue
GetAngle
OpenBabel::OBAtom::GetAngle(int b, int c) OpenBabel::OBAtom::GetAngle(OBAtom *b, OBAtom *c) OpenBabel::OBTorsion::GetAngle() OpenBabel::OBAngle::GetAngle() OpenBabel::OBMol::GetAngle()
GetArray OpenBabel::matrix3x3
GetAtom
OpenBabel::OBExternalBond::GetAtom() OpenBabel::OBMol::GetAtom()
GetAtom4Refs OpenBabel::OBChiralData
GetAtomById OpenBabel::OBMol
GetAtomicMass OpenBabel::OBAtom
GetAtomicNum
OpenBabel::OBAtom::GetAtomicNum() OpenBabel::OBElement::GetAtomicNum() OpenBabel::OBElementTable::GetAtomicNum(const char *) OpenBabel::OBElementTable::GetAtomicNum(const char *, int &iso) OpenBabel::OBElementTable::GetAtomicNum(std::string name, int &iso) OpenBabel::OBSmartsPattern::GetAtomicNum()
GetAtomID OpenBabel::OBResidue
GetAtomIDNumber OpenBabel
GetAtomIdx OpenBabel::OBRTree
getAtomMCDL OpenBabel
GetAtomProperty OpenBabel::OBResidue
GetAtomRef OpenBabel::OBChiralData
GetAtoms
OpenBabel::OBAngle::GetAtoms() OpenBabel::OBQuery::GetAtoms() OpenBabel::OBResidue::GetAtoms()
getAtomSymbol
OpenBabel::getAtomSymbol(TSimpleMolecule &sm, int atAtom, int atEx, int priority, string ndData) OpenBabel::getAtomSymbol(TSimpleMolecule &sm, int atAtom)
GetAtomSymClass OpenBabel
GetAtomTypes OpenBabel::OBForceField
GetAttribute
OpenBabel::OBGenericData::GetAttribute() OpenBabel::XMLConversion::GetAttribute()
GetAuditMessageCount OpenBabel::OBMessageHandler
GetAuxConv OpenBabel::OBConversion
GetAxes
OpenBabel::OBGridData::GetAxes(double x[3], double y[3], double z[3]) const OpenBabel::OBGridData::GetAxes(vector3 &v1, vector3 &v2, vector3 &v3) const
GetB OpenBabel::OBUnitCell
GetBaseCoordinateSet OpenBabel::OBRotamerList
GetBC OpenBabel::OBTorsion
GetBegin OpenBabel::OBSetData
GetBeginAtom
OpenBabel::OBBond::GetBeginAtom() OpenBabel::OBBond::GetBeginAtom() const OpenBabel::OBQueryBond::GetBeginAtom()
GetBeginAtomIdx OpenBabel::OBBond
GetBeta OpenBabel::OBUnitCell
GetBetaHOMO OpenBabel::OBOrbitalData
GetBetaOrbitals OpenBabel::OBOrbitalData
GetBgn OpenBabel::OBVirtualBond
GetBit OpenBabel::OBFingerprint
Getbitsperint OpenBabel::OBFingerprint
GetBlue OpenBabel::OBElement
GetBO OpenBabel::OBBond
GetBond
OpenBabel::OBAtom::GetBond() OpenBabel::OBExternalBond::GetBond() OpenBabel::OBMol::GetBond(int idx) const OpenBabel::OBMol::GetBond(int a, int b) const OpenBabel::OBMol::GetBond(OBAtom *bgn, OBAtom *end) const OpenBabel::OBSmartsPattern::GetBond() OpenBabel::OBQuery::GetBond() OpenBabel::OBRotor::GetBond()
GetBondById OpenBabel::OBMol
GetBondIdx OpenBabel::OBTorsion
GetBondLength OpenBabel::OBDepict
getBondMCDL OpenBabel
GetBondOrder OpenBabel::OBBond
GetBonds
OpenBabel::OBQueryAtom::GetBonds() OpenBabel::OBQuery::GetBonds() OpenBabel::OBResidue::GetBonds()
GetBondSpacing OpenBabel::OBDepict
GetBondWidth OpenBabel::OBDepict
GetC OpenBabel::OBUnitCell
GetCellMatrix OpenBabel::OBUnitCell
GetCellVectors OpenBabel::OBUnitCell
GetCellVolume OpenBabel::OBUnitCell
GetChain OpenBabel::OBResidue
GetChainNum OpenBabel::OBResidue
GetCharge OpenBabel::OBSmartsPattern
GetChemObject OpenBabel::OBConversion
GetChiralFlag OpenBabel
GetChirality OpenBabel
GetCIdx OpenBabel::OBAtom
GetCisRef OpenBabel::OBCisTransStereo
GetCisRefs OpenBabel::OBSquarePlanarStereo
GetCisTransStereo OpenBabel::OBStereoFacade
GetClass OpenBabel::OBAtomClassData
GetClassString OpenBabel::OBAtomClassData
GetCoeff OpenBabel::OBNasaThermoData
GetColor OpenBabel::AliasData
GetColumn OpenBabel::matrix3x3
GetComment OpenBabel::OBReaction
GetConfig
OpenBabel::OBCisTransStereo::GetConfig(OBStereo::Shape shape=OBStereo::ShapeU) const OpenBabel::OBCisTransStereo::GetConfig(unsigned long start, OBStereo::Shape shape=OBStereo::ShapeU) const OpenBabel::OBSquarePlanarStereo::GetConfig(OBStereo::Shape shape=OBStereo::ShapeU) const OpenBabel::OBSquarePlanarStereo::GetConfig(unsigned long start, OBStereo::Shape shape=OBStereo::ShapeU) const OpenBabel::OBTetrahedralStereo::GetConfig(OBStereo::Winding winding=OBStereo::Clockwise, OBStereo::View view=OBStereo::ViewFrom) const OpenBabel::OBTetrahedralStereo::GetConfig(unsigned long from_or_towards, OBStereo::Winding winding=OBStereo::Clockwise, OBStereo::View view=OBStereo::ViewFrom) const
GetConformer OpenBabel::OBMol
GetConformers
OpenBabel::OBConformerSearch::GetConformers() OpenBabel::OBForceField::GetConformers() OpenBabel::OBMol::GetConformers()
GetConstraintAtomA OpenBabel::OBFFConstraints
GetConstraintAtomB OpenBabel::OBFFConstraints
GetConstraintAtomC OpenBabel::OBFFConstraints
GetConstraintAtomD OpenBabel::OBFFConstraints
GetConstraintEnergy OpenBabel::OBFFConstraints
GetConstraints OpenBabel::OBForceField
GetConstraintType OpenBabel::OBFFConstraints
GetConstraintValue OpenBabel::OBFFConstraints
GetContent OpenBabel::XMLConversion
GetContentDouble OpenBabel::XMLConversion
GetContentInt OpenBabel::XMLConversion
getConvDirectory DLHandler
GetConvergence
OpenBabel::OBConformerScore::GetConvergence() OpenBabel::OBRMSDConformerScore::GetConvergence() OpenBabel::OBEnergyConformerScore::GetConvergence()
GetCoordinate OpenBabel::OBAtom
GetCoordinateIdx OpenBabel::OBAtom
GetCoordinates
OpenBabel::OBForceField::GetCoordinates() OpenBabel::OBMol::GetCoordinates()
GetCorrectedBondVector OpenBabel
GetCount OpenBabel::OBConversion
GetCovalentRad
OpenBabel::OBElement::GetCovalentRad() OpenBabel::OBElementTable::GetCovalentRad()
GetCurrentValence OpenBabel
GetData
OpenBabel::OBBase::GetData(const unsigned int type) OpenBabel::OBBase::GetData(const std::string &) OpenBabel::OBBase::GetData(const char *) OpenBabel::OBBase::GetData() OpenBabel::OBBase::GetData(DataOrigin source) OpenBabel::OBCommentData::GetData() OpenBabel::OBExternalBondData::GetData() OpenBabel::OBSetData::GetData(const char *s) OpenBabel::OBSetData::GetData(const std::string &s) OpenBabel::OBSetData::GetData() const OpenBabel::OBRingData::GetData() OpenBabel::OBConformerData::GetData() OpenBabel::OBTorsionData::GetData() OpenBabel::OBAngleData::GetData() OpenBabel::OBSerialNums::GetData() OpenBabel::OBVectorData::GetData() OpenBabel::OBMatrixData::GetData()
GetDataType OpenBabel::OBGenericData
GetDataVector OpenBabel::OBFloatGrid
GetDebugMessageCount OpenBabel::OBMessageHandler
GetDefaultFormat OpenBabel::OBConversion
GetDefaultXMLClass OpenBabel::XMLConversion
GetDelta
OpenBabel::OBRotorRule::GetDelta() OpenBabel::OBRotor::GetDelta()
GetDensities OpenBabel::OBDOSData
GetDerived OpenBabel::XMLConversion
GetDFFVector OpenBabel
GetDihedralAtoms
OpenBabel::OBRotor::GetDihedralAtoms(int ref[4]) OpenBabel::OBRotor::GetDihedralAtoms()
GetDim OpenBabel::OBFloatGrid
GetDimension
OpenBabel::OBConformerData::GetDimension() OpenBabel::OBMol::GetDimension()
GetDipoleMoment OpenBabel::OBChargeModel
GetDisplacements OpenBabel::OBConformerData
GetDistance
OpenBabel::OBAtom::GetDistance(int index) OpenBabel::OBAtom::GetDistance(OBAtom *)
GetEDipole OpenBabel::OBElectronicTransitionData
GetEfficiency OpenBabel::OBRateData
GetElectronAffinity
OpenBabel::OBElement::GetElectronAffinity() OpenBabel::OBElementTable::GetElectronAffinity()
GetElectroNeg
OpenBabel::OBElement::GetElectroNeg() OpenBabel::OBElementTable::GetElectroNeg()
GetElectrostaticCutOff OpenBabel::OBForceField
GetEnd
OpenBabel::OBSetData::GetEnd() OpenBabel::OBVirtualBond::GetEnd()
GetEndAtom
OpenBabel::OBBond::GetEndAtom() OpenBabel::OBBond::GetEndAtom() const OpenBabel::OBQueryBond::GetEndAtom()
GetEndAtomIdx OpenBabel::OBBond
GetEnergies
OpenBabel::OBConformerData::GetEnergies() OpenBabel::OBDOSData::GetEnergies() OpenBabel::OBMol::GetEnergies()
GetEnergy
OpenBabel::OBOrbital::GetEnergy() OpenBabel::OBMol::GetEnergy() const OpenBabel::OBMol::GetEnergy(int ci)
GetEquibLength OpenBabel::OBBond
GetError OpenBabel::OBError
GetErrorMessageCount OpenBabel::OBMessageHandler
GetEvalAtoms OpenBabel::OBRotor
GetExactMass
OpenBabel::OBAtom::GetExactMass() OpenBabel::OBIsotopeTable::GetExactMass() OpenBabel::OBMol::GetExactMass()
GetExplanation OpenBabel::OBError
GetExprOrder OpenBabel
GetFactor OpenBabel::OBFFConstraints
GetFermiEnergy OpenBabel::OBDOSData
GetFingerprint
OpenBabel::OBFingerprint::GetFingerprint() OpenBabel::FastSearch::GetFingerprint()
GetFirstAtom OpenBabel::OBMol
GetFixedAtoms OpenBabel::OBRotor
GetFixedBitVec OpenBabel::OBFFConstraints
GetFixedBonds OpenBabel::OBRotor
GetFlag OpenBabel::OBAtom
GetFlags
OpenBabel::OBBond::GetFlags() OpenBabel::OBMol::GetFlags()
GetFontFamily OpenBabel::OBDepict
GetFontMetrics OpenBabel::OBPainter
GetFontSize OpenBabel::OBDepict
GetForces
OpenBabel::OBConformerData::GetForces() OpenBabel::OBElectronicTransitionData::GetForces()
GetFormalCharge OpenBabel::OBAtom
GetFormalCharges OpenBabel::OBChargeModel
getFormatFilePattern DLHandler
GetFormula OpenBabel::OBMol
GetFractionalMatrix OpenBabel::OBUnitCell
GetFragment
OpenBabel::OBBuilder::GetFragment() OpenBabel::getFragment(OBAtom *atom, const OBBitVec &mask, const std::vector< OBBond * > &metalloceneBonds=std::vector< OBBond * >()) OpenBabel::getFragment(OBAtom *atom, OBAtom *skip, const OBBitVec &mask)
GetFrequencies OpenBabel::OBVibrationData
GetFromType OpenBabel::OBTypeTable
GetGamma OpenBabel::OBUnitCell
GetGenericValue OpenBabel::OBPairTemplate
GetGIDVector OpenBabel::OBMol
GetGIVector OpenBabel::OBMol
GetGradient
OpenBabel::OBFFConstraint::GetGradient() OpenBabel::OBFFConstraints::GetGradient() OpenBabel::OBForceField::GetGradient()
GetGradientPtr OpenBabel::OBForceField
GetGreen OpenBabel::OBElement
GetGrid OpenBabel::OBForceField
GetGTDVector OpenBabel::OBMol
GetHalfSpace OpenBabel::OBFloatGrid
GetHallName OpenBabel::SpaceGroup
GetHeteroValence OpenBabel::OBAtom
GetHiT OpenBabel::OBNasaThermoData
GetHMName OpenBabel::SpaceGroup
GetHvyValence OpenBabel::OBAtom
GetHyb OpenBabel::OBAtom
GetID
OpenBabel::OBPlugin::GetID() OpenBabel::OBAtom::GetId() OpenBabel::OBBond::GetId() OpenBabel::SpaceGroup::GetId()
GetIdentifier OpenBabel::OBDescriptor
GetIdx
OpenBabel::OBAtom::GetIdx() OpenBabel::OBBond::GetIdx() OpenBabel::OBExternalBond::GetIdx() OpenBabel::OBResidue::GetIdx() OpenBabel::OBRotor::GetIdx()
GetIgnoredBitVec OpenBabel::OBFFConstraints
GetImplicitValence OpenBabel::OBAtom
GetIndex
OpenBabel::OBAtom::GetIndex() OpenBabel::OBQueryAtom::GetIndex() OpenBabel::OBQueryBond::GetIndex()
GetIndexHeader OpenBabel::FastSearch
GetInFilename OpenBabel::OBConversion
GetInfoMessageCount OpenBabel::OBMessageHandler
GetInFormat OpenBabel::OBConversion
GetInLen OpenBabel::OBConversion
GetInPos OpenBabel::OBConversion
GetInstance OpenBabel::OBIsomorphismMapper
GetInStream OpenBabel::OBConversion
GetIntegration OpenBabel::OBDOSData
GetIntensities OpenBabel::OBVibrationData
GetInternalCoord OpenBabel::OBMol
GetIonization
OpenBabel::OBElement::GetIonization() OpenBabel::OBElementTable::GetIonization()
GetIsotope OpenBabel::OBAtom
GetKey OpenBabel::OBRotorKeys
GetLabelAlignment OpenBabel
GetLatticeType
OpenBabel::OBUnitCell::GetLatticeType(int spacegroup) OpenBabel::OBUnitCell::GetLatticeType()
GetLength OpenBabel::OBBond
GetLevel OpenBabel::OBError
GetLineSearchType OpenBabel::OBForceField
GetLogLevel OpenBabel::OBForceField
GetLoRate OpenBabel::OBRateData
GetLoT OpenBabel::OBNasaThermoData
GetLSSR OpenBabel::OBMol
GetLx OpenBabel::OBVibrationData
GetMap OpenBabel::OBPlugin
GetMapList OpenBabel::OBSmartsPattern
GetMass
OpenBabel::OBElement::GetMass() OpenBabel::OBElementTable::GetMass()
GetMax
OpenBabel::OBFloatGrid::GetMax() OpenBabel::OBFloatGrid::GetMax(double *a)
GetMaxBonds
OpenBabel::OBElement::GetMaxBonds() OpenBabel::OBElementTable::GetMaxBonds()
GetMaxLogEntries OpenBabel::OBMessageHandler
GetMaxValue OpenBabel::OBGridData
GetMaxVector OpenBabel::OBGridData
GetMessagesOfLevel OpenBabel::OBMessageHandler
GetMessageSummary OpenBabel::OBMessageHandler
GetMethod OpenBabel::OBError
GetMidpointVector OpenBabel::OBFloatGrid
GetMidT OpenBabel::OBNasaThermoData
GetMIMEType OpenBabel::OBFormat
GetMin
OpenBabel::OBFloatGrid::GetMin() OpenBabel::OBFloatGrid::GetMin(double *a)
GetMinValue OpenBabel::OBGridData
GetMod OpenBabel::OBMol
GetMolecule OpenBabel::OBStereoBase
GetMolWt OpenBabel::OBMol
GetName
OpenBabel::OBElement::GetName() OpenBabel::OBElementTable::GetName() OpenBabel::OBResidue::GetName()
GetNbrAtom OpenBabel::OBBond
GetNbrAtomIdx OpenBabel::OBBond
GetNbrs OpenBabel::OBQueryAtom
GetNewBondVector
OpenBabel::OBAtom::GetNewBondVector() OpenBabel::OBBuilder::GetNewBondVector(OBAtom *atom) OpenBabel::OBBuilder::GetNewBondVector(OBAtom *atom, double length)
GetNextAtom OpenBabel::OBAtom
GetNextEff OpenBabel::OBRateData
GetNextFormat OpenBabel::OBConversion
GetNextFragment OpenBabel::OBMol
GetNormalization OpenBabel::OBSpectrophore
GetNum OpenBabel::OBResidue
GetNumAtoms OpenBabel::OBResidue
GetNumberOfElements OpenBabel::OBElementTable
GetNumberOfFrequencies OpenBabel::OBVibrationData
GetNumberOfPoints
OpenBabel::OBGridData::GetNumberOfPoints(int &nx, int &ny, int &nz) const OpenBabel::OBGridData::GetNumberOfPoints() const
GetNumberOfSteps OpenBabel::OBGridData
GetNumPairs OpenBabel::OBForceField
GetNumString OpenBabel::OBResidue
GetNumSymmetries OpenBabel::OBGridData
GetOccupation OpenBabel::OBOrbital
GetOffset OpenBabel::OBUnitCell
GetOptionParams OpenBabel::OBConversion
GetOptions
OpenBabel::OBConversion::GetOptions() OpenBabel::OBDepict::GetOptions()
getorden OpenBabel::OBMol
GetOrder OpenBabel::OBVirtualBond
GetOrientationMatrix OpenBabel::OBUnitCell
GetOrigin OpenBabel::OBGenericData
GetOriginVector
OpenBabel::OBGridData::GetOriginVector() const OpenBabel::OBGridData::GetOriginVector(double o[3]) const
GetOrthoMatrix OpenBabel::OBUnitCell
GetOutFormat OpenBabel::OBConversion
GetOutputIndex
OpenBabel::OBConversion::GetOutputIndex() OpenBabel::XMLConversion::GetOutputIndex()
GetOutputLevel OpenBabel::OBMessageHandler
GetOutputStream OpenBabel::OBMessageHandler
GetOutStream OpenBabel::OBConversion
GetParameter
OpenBabel::OBForceField::GetParameter(int a, int b, int c, int d, std::vector< OBFFParameter > &parameter) OpenBabel::OBForceField::GetParameter(const char *a, const char *b, const char *c, const char *d, std::vector< OBFFParameter > &parameter)
GetParameterIdx OpenBabel::OBForceField
GetParent
OpenBabel::OBAtom::GetParent() OpenBabel::OBBond::GetParent() OpenBabel::OBRing::GetParent()
GetParity4Ref OpenBabel
GetPartialCharge OpenBabel::OBAtom
GetPartialCharges
OpenBabel::OBChargeModel::GetPartialCharges() OpenBabel::OBForceField::GetPartialCharges()
GetPenWidth OpenBabel::OBDepict
GetPhase OpenBabel::OBNasaThermoData
GetPlugin OpenBabel::OBPlugin
GetPointGroup OpenBabel::OBSymmetryData
GetPossibleCause OpenBabel::OBError
GetPreferred
OpenBabel::OBConformerScore::GetPreferred() OpenBabel::OBRMSDConformerScore::GetPreferred() OpenBabel::OBEnergyConformerScore::GetPreferred()
GetProduct OpenBabel::OBReaction
GetProxVector
OpenBabel::OBProxGrid::GetProxVector(double, double, double) OpenBabel::OBProxGrid::GetProxVector(double *)
GetRamanActivities OpenBabel::OBVibrationData
GetRate OpenBabel::OBRateData
GetReactant OpenBabel::OBReaction
GetReader OpenBabel::XMLConversion
GetRed OpenBabel::OBElement
GetReferenceArray OpenBabel::OBRotamerList
GetReferenceAtoms OpenBabel::OBRotorRule
GetResidue
OpenBabel::OBAtom::GetResidue() OpenBabel::OBAtom::GetResidue(bool perception) OpenBabel::OBMol::GetResidue()
GetResidueNumber OpenBabel
GetResidueProperty OpenBabel::OBResidue
GetResKey OpenBabel::OBResidue
GetResolution
OpenBabel::OBRotor::GetResolution() OpenBabel::OBSpectrophore::GetResolution()
GetRGB OpenBabel::OBElementTable
GetRMSD OpenBabel::OBAlign
GetRootAtom OpenBabel::OBRing
GetRotAtoms
OpenBabel::OBRotor::GetRotAtoms() const OpenBabel::OBRotor::GetRotAtoms()
GetRotatoryStrengthsLength OpenBabel::OBElectronicTransitionData
GetRotatoryStrengthsVelocity OpenBabel::OBElectronicTransitionData
GetRotConsts OpenBabel::OBRotationData
GetRotMatrix OpenBabel::OBAlign
GetRotorIncrements OpenBabel::OBRotorRules
GetRotorKeys OpenBabel::OBConformerSearch
GetRotorType OpenBabel::OBRotationData
GetRow OpenBabel::matrix3x3
GetScale OpenBabel::OBFloatGrid
getSeparator DLHandler
GetSerialNum OpenBabel::OBResidue
GetSize
OpenBabel::OBBitVec::GetSize() OpenBabel::OBBondTyper::GetSize() OpenBabel::OBGlobalDataBase::GetSize() OpenBabel::OBElementTable::GetSize() OpenBabel::OBIsotopeTable::GetSize() OpenBabel::OBTypeTable::GetSize() OpenBabel::OBResidueData::GetSize() OpenBabel::OBTorsion::GetSize() OpenBabel::OBTorsionData::GetSize() OpenBabel::OBAngleData::GetSize() OpenBabel::OBChiralData::GetSize() OpenBabel::OBPhModel::GetSize() OpenBabel::OBRotorRules::GetSize() OpenBabel::OBAtomTyper::GetSize() OpenBabel::OBAromaticTyper::GetSize() OpenBabel::OBRingTyper::GetSize()
GetSMARTS
OpenBabel::OBSmartsPattern::GetSMARTS() const OpenBabel::OBSmartsPattern::GetSMARTS()
GetSmartsPattern OpenBabel::OBRotorRule
GetSmartsString OpenBabel::OBRotorRule
GetSource OpenBabel::FilteringInputStreambuf
GetSpacedFormula OpenBabel::OBMol
GetSpaceGroup
OpenBabel::OBUnitCell::GetSpaceGroup() OpenBabel::OBSymmetryData::GetSpaceGroup() OpenBabel::SpaceGroup::GetSpaceGroup(char const *name) OpenBabel::SpaceGroup::GetSpaceGroup(const std::string &name) OpenBabel::SpaceGroup::GetSpaceGroup(unsigned id)
GetSpaceGroupName OpenBabel::OBUnitCell
GetSpaceGroupNumber OpenBabel::OBUnitCell
GetSpacing
OpenBabel::OBFloatGrid::GetSpacing() const OpenBabel::OBFloatGrid::GetSpacing(double &s)
GetSpectrophore OpenBabel::OBSpectrophore
GetSpinMultiplicity OpenBabel::OBAtom
GetSquarePlanarStereo OpenBabel::OBStereoFacade
GetSSSR OpenBabel::OBMol
GetStereo
OpenBabel::OBVirtualBond::GetStereo() OpenBabel::OBSpectrophore::GetStereo() OpenBabel::OBStereoFacade::GetStereo()
GetStringValue OpenBabel::OBDescriptor
GetSuggestedRemedy OpenBabel::OBError
GetSupportedInputFormat OpenBabel::OBConversion
GetSupportedOutputFormat OpenBabel::OBConversion
GetSymbol
OpenBabel::OBElement::GetSymbol() OpenBabel::OBElementTable::GetSymbol() OpenBabel::OBOrbital::GetSymbol()
GetSymmetry OpenBabel::OBGraphSym
GetSymmetryNumber OpenBabel::OBRotationData
GetTetrahedralStereo OpenBabel::OBStereoFacade
GetText
OpenBabel::OBText::GetText() const OpenBabel::OBText::GetText(std::string::size_type &pos, bool ToInsertOnly=false) const
GetTitle
OpenBabel::OBBase::GetTitle() OpenBabel::OBMol::GetTitle() OpenBabel::OBConversion::GetTitle() OpenBabel::OBReaction::GetTitle()
GetTorsion
OpenBabel::OBMol::GetTorsion(int, int, int, int) OpenBabel::OBMol::GetTorsion(OBAtom *a, OBAtom *b, OBAtom *c, OBAtom *d)
GetTorsions OpenBabel::OBTorsion
GetTorsionVals OpenBabel::OBRotorRule
GetTorsionValues OpenBabel::OBRotor
GetTotalCharge OpenBabel::OBMol
GetTotalSpinMultiplicity OpenBabel::OBMol
GetToType OpenBabel::OBTypeTable
GetTransitionState OpenBabel::OBReaction
GetTransRef
OpenBabel::OBCisTransStereo::GetTransRef() OpenBabel::OBSquarePlanarStereo::GetTransRef()
GetTroeParam OpenBabel::OBRateData
GetType
OpenBabel::OBAtom::GetType() OpenBabel::OBFormat::GetType() OpenBabel::OBScoreGrid::GetType() OpenBabel::OBMoleculeFormat::GetType() OpenBabel::OBRing::GetType() OpenBabel::XMLMoleculeFormat::GetType() OpenBabel::OBCisTransStereo::GetType() OpenBabel::OBSquarePlanarStereo::GetType() OpenBabel::OBStereoBase::GetType() OpenBabel::OBTetrahedralStereo::GetType()
GetTypeMap OpenBabel::OBPlugin
GetUMapList OpenBabel::OBSmartsPattern
GetUnit
OpenBabel::OBForceField::GetUnit() OpenBabel::OBGridData::GetUnit()
GetUnrestricted OpenBabel::OBGridData
GetUnspecifiedCisTrans OpenBabel
GetUpdateFrequency OpenBabel::OBForceField
GetValence OpenBabel::OBAtom
GetVals OpenBabel::OBFloatGrid
GetValue
OpenBabel::OBGenericData::GetValue() OpenBabel::OBCommentData::GetValue() OpenBabel::OBPairData::GetValue() OpenBabel::OBFloatGrid::GetValue() OpenBabel::OBGridData::GetValue(int i, int j, int k) const OpenBabel::OBGridData::GetValue(vector3 pos) const
GetValues
OpenBabel::OBDescriptor::GetValues() OpenBabel::OBGridData::GetValues()
GetVDWCutOff OpenBabel::OBForceField
GetVdwRad
OpenBabel::OBElement::GetVdwRad() OpenBabel::OBElementTable::GetVdwRad()
GetVector
OpenBabel::OBAtom::GetVector() OpenBabel::OBAtom::GetVector() const
GetVectorBinding
OpenBabel::OBSmartsPattern::GetVectorBinding() OpenBabel::OBSmartsPattern::GetVectorBinding(int idx) const OpenBabel::GetVectorBinding()
GetVelocities OpenBabel::OBConformerData
GetWarningMessageCount OpenBabel::OBMessageHandler
GetWavelengths OpenBabel::OBElectronicTransitionData
GetWords OpenBabel::OBBitVec
GetWriter OpenBabel::XMLConversion
GetX
OpenBabel::OBAtom::GetX() OpenBabel::vector3::GetX()
GetXAxis
OpenBabel::OBFloatGrid::GetXAxis() OpenBabel::OBGridData::GetXAxis()
GetXdim OpenBabel::OBFloatGrid
GetXmax OpenBabel::OBGrid
GetXmin OpenBabel::OBGrid
GetY
OpenBabel::OBAtom::GetY() OpenBabel::vector3::GetY()
GetYAxis
OpenBabel::OBFloatGrid::GetYAxis() OpenBabel::OBGridData::GetYAxis()
GetYdim OpenBabel::OBFloatGrid
GetYmax OpenBabel::OBGrid
GetYmin OpenBabel::OBGrid
GetZ
OpenBabel::OBAtom::GetZ() OpenBabel::vector3::GetZ()
GetZAxis
OpenBabel::OBFloatGrid::GetZAxis() OpenBabel::OBGridData::GetZAxis()
GetZdim OpenBabel::OBFloatGrid
GetZmax OpenBabel::OBGrid
GetZmin OpenBabel::OBGrid
GraphPotentials OpenBabel
groupRedraw OpenBabel
GSVResize OpenBabel::OBGastChrg
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