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SafeOpen
OpenBabel::SafeOpen(std::ifstream &fs, const char *filename) OpenBabel::SafeOpen(std::ofstream &fs, const char *filename) OpenBabel::SafeOpen(std::ifstream &fs, const string &filename) OpenBabel::SafeOpen(std::ofstream &fs, const string &filename)
SaveUniqueRing OpenBabel::OBRingSearch
Score
OpenBabel::OBConformerScore::Score() OpenBabel::OBRMSDConformerScore::Score() OpenBabel::OBEnergyConformerScore::Score()
Search OpenBabel::OBConformerSearch
Seed OpenBabel::OBRandom
seekoff OpenBabel::FilteringInputStreambuf
seekpos OpenBabel::FilteringInputStreambuf
SelectRootAtoms OpenBabel::OBAromaticTyper
Separate OpenBabel::OBMol
Set
OpenBabel::OBBond::Set() OpenBabel::OBRotor::Set(double *coordinates, double sine, double cosine, double translation, double invmag) OpenBabel::OBRotor::Set(double *coordinates, int idx) OpenBabel::OBRotor::Set(double *coordinates, int conformer, int idx) OpenBabel::matrix3x3::Set() OpenBabel::vector3::Set(const double inX, const double inY, const double inZ) OpenBabel::vector3::Set(const double *c)
SetAccuracy OpenBabel::OBSpectrophore
SetAlias
OpenBabel::AliasData::SetAlias(const std::string &alias) OpenBabel::AliasData::SetAlias(const char *alias)
SetAliasMode OpenBabel::OBDepict
SetAlphaOrbitals OpenBabel::OBOrbitalData
SetAngle
OpenBabel::OBTorsion::SetAngle() OpenBabel::OBAngle::SetAngle()
SetAntiClockwiseStereo OpenBabel::OBAtom
SetAromatic
OpenBabel::OBAtom::SetAromatic() OpenBabel::OBBond::SetAromatic()
SetAromaticCorrected OpenBabel::OBMol
SetAromaticPerceived OpenBabel::OBMol
SetAtom OpenBabel::OBExternalBond
SetAtom4Refs OpenBabel::OBChiralData
SetAtomicNum OpenBabel::OBAtom
SetAtomID OpenBabel::OBResidue
SetAtoms
OpenBabel::OBAngle::SetAtoms(OBAtom *vertex, OBAtom *a, OBAtom *b) OpenBabel::OBAngle::SetAtoms(triple< OBAtom *, OBAtom *, OBAtom * > &atoms)
SetAtomTypesPerceived OpenBabel::OBMol
SetAttribute OpenBabel::OBGenericData
SetAutomaticFormalCharge OpenBabel::OBMol
SetAutomaticPartialCharge OpenBabel::OBMol
SetAuxConv OpenBabel::OBConversion
SetBaseCoordinateSets
OpenBabel::OBRotamerList::SetBaseCoordinateSets(OBMol &mol) OpenBabel::OBRotamerList::SetBaseCoordinateSets(std::vector< double * > bc, unsigned int N)
SetBegin OpenBabel::OBBond
SetBetaOrbitals OpenBabel::OBOrbitalData
SetBit OpenBabel::OBFingerprint
SetBitOff OpenBabel::OBBitVec
SetBitOn OpenBabel::OBBitVec
SetBO OpenBabel::OBBond
SetBond
OpenBabel::OBExternalBond::SetBond() OpenBabel::OBRotor::SetBond()
SetBondColor OpenBabel::OBDepict
SetBondLength OpenBabel::OBDepict
SetBondOrder OpenBabel::OBBond
SetBondSpacing OpenBabel::OBDepict
SetBondWidth OpenBabel::OBDepict
SetChain OpenBabel::OBResidue
SetChainNum OpenBabel::OBResidue
SetChainsPerceived OpenBabel::OBMol
SetChiral OpenBabel::OBAtom
SetChiralityPerceived OpenBabel::OBMol
SetClockwiseStereo OpenBabel::OBAtom
SetClosure OpenBabel::OBBond
SetClosureBondsPerceived OpenBabel::OBMol
SetCoeff OpenBabel::OBNasaThermoData
SetColor OpenBabel::AliasData
SetColumn OpenBabel::matrix3x3
SetComment OpenBabel::OBReaction
SetConfig
OpenBabel::OBCisTransStereo::SetConfig() OpenBabel::OBSquarePlanarStereo::SetConfig() OpenBabel::OBTetrahedralStereo::SetConfig()
SetConformer OpenBabel::OBMol
SetConformers
OpenBabel::OBForceField::SetConformers() OpenBabel::OBMol::SetConformers()
SetConstraints OpenBabel::OBForceField
SetConvergence OpenBabel::OBConformerSearch
SetCoordinates
OpenBabel::OBForceField::SetCoordinates() OpenBabel::OBMol::SetCoordinates()
SetCoordPtr OpenBabel::OBAtom
SetCorrectedForPH OpenBabel::OBMol
SetCurrentCoordinates OpenBabel::OBRotamerList
SetData
OpenBabel::OBBase::SetData() OpenBabel::OBCommentData::SetData(const std::string &data) OpenBabel::OBCommentData::SetData(const char *d) OpenBabel::OBExternalBondData::SetData() OpenBabel::OBSetData::SetData() OpenBabel::OBRingData::SetData() OpenBabel::OBUnitCell::SetData(const double a, const double b, const double c, const double alpha, const double beta, const double gamma) OpenBabel::OBUnitCell::SetData(const vector3 v1, const vector3 v2, const vector3 v3) OpenBabel::OBUnitCell::SetData(const matrix3x3 m) OpenBabel::OBConformerData::SetData() OpenBabel::OBSymmetryData::SetData() OpenBabel::OBTorsion::SetData() OpenBabel::OBTorsionData::SetData() OpenBabel::OBAngleData::SetData() OpenBabel::OBSerialNums::SetData() OpenBabel::OBVibrationData::SetData(const std::vector< std::vector< vector3 > > &lx, const std::vector< double > &frequencies, const std::vector< double > &intensities) OpenBabel::OBVibrationData::SetData(const std::vector< std::vector< vector3 > > &, const std::vector< double > &, const std::vector< double > &, const std::vector< double > &) OpenBabel::OBDOSData::SetData() OpenBabel::OBOrbital::SetData() OpenBabel::OBElectronicTransitionData::SetData() OpenBabel::OBRotationData::SetData() OpenBabel::OBVectorData::SetData(double x, double y, double z) OpenBabel::OBVectorData::SetData(vector3 data) OpenBabel::OBMatrixData::SetData()
SetDelta
OpenBabel::OBRotorRule::SetDelta() OpenBabel::OBRotor::SetDelta()
SetDihedralAtoms
OpenBabel::OBRotor::SetDihedralAtoms(std::vector< int > &ref) OpenBabel::OBRotor::SetDihedralAtoms(int ref[4])
SetDimension
OpenBabel::OBConformerData::SetDimension() OpenBabel::OBMol::SetDimension()
SetDisplacements OpenBabel::OBConformerData
SetDown OpenBabel::OBBond
SetEDipole OpenBabel::OBElectronicTransitionData
SetEfficiency OpenBabel::OBRateData
SetElectrostaticCutOff OpenBabel::OBForceField
SetEnd OpenBabel::OBBond
SetEnergies
OpenBabel::OBConformerData::SetEnergies() OpenBabel::OBMol::SetEnergies()
SetEnergy OpenBabel::OBMol
SetEnvironmentVariable OpenBabel::OBGlobalDataBase
SetEvalAtoms
OpenBabel::OBRotor::SetEvalAtoms() OpenBabel::OBRotorList::SetEvalAtoms()
SetFactor OpenBabel::OBFFConstraints
SetFilename OpenBabel::OBRotorRules
SetFillColor OpenBabel::OBPainter
SetFilter OpenBabel::OBConformerSearch
SetFirstInput OpenBabel::OBConversion
SetFixAtom OpenBabel::OBForceField
SetFixAtoms OpenBabel::OBRotorList
SetFixedAtoms OpenBabel::OBRotor
SetFixedBonds
OpenBabel::OBConformerSearch::SetFixedBonds() OpenBabel::OBRotor::SetFixedBonds() OpenBabel::OBRotorList::SetFixedBonds()
SetFlag
OpenBabel::OBAtom::SetFlag() OpenBabel::OBBond::SetFlag() OpenBabel::OBMol::SetFlag()
SetFlags
OpenBabel::OBFingerprint::SetFlags() OpenBabel::OBMol::SetFlags()
SetFontFamily
OpenBabel::OBDepict::SetFontFamily() OpenBabel::OBPainter::SetFontFamily()
SetFontSize
OpenBabel::OBDepict::SetFontSize() OpenBabel::OBPainter::SetFontSize()
SetForces OpenBabel::OBConformerData
SetFormalCharge OpenBabel::OBAtom
SetFormalCharges OpenBabel::OBForceField
SetFormula OpenBabel::OBMol
SetFromType OpenBabel::OBTypeTable
SetGradient OpenBabel::OBForceField
SetGridType OpenBabel::OBProxGrid
SetHallName
OpenBabel::SpaceGroup::SetHallName(const char *name) OpenBabel::SpaceGroup::SetHallName(const std::string &name)
SetHash OpenBabel::OBBond
SetHetAtom OpenBabel::OBResidue
SetHiT OpenBabel::OBNasaThermoData
SetHMName
OpenBabel::SpaceGroup::SetHMName(const char *name) OpenBabel::SpaceGroup::SetHMName(const std::string &name)
SetHOMO OpenBabel::OBOrbitalData
SetHyb OpenBabel::OBAtom
SetHybAndGeom OpenBabel::OBAtom
SetHybridizationPerceived OpenBabel::OBMol
SetHydrogensAdded OpenBabel::OBMol
SetId
OpenBabel::OBAtom::SetId() OpenBabel::OBBond::SetId() OpenBabel::SpaceGroup::SetId()
SetIdx
OpenBabel::OBAtom::SetIdx() OpenBabel::OBBond::SetIdx() OpenBabel::OBExternalBond::SetIdx() OpenBabel::OBResidue::SetIdx() OpenBabel::OBRotor::SetIdx()
SetIgnoreAtom OpenBabel::OBForceField
SetImplicitValence OpenBabel::OBAtom
SetImplicitValencePerceived OpenBabel::OBMol
SetInAndOutFormats
OpenBabel::OBConversion::SetInAndOutFormats(const char *inID, const char *outID) OpenBabel::OBConversion::SetInAndOutFormats(OBFormat *pIn, OBFormat *pOut)
SetInFormat
OpenBabel::OBConversion::SetInFormat(const char *inID) OpenBabel::OBConversion::SetInFormat(OBFormat *pIn)
SetInRing
OpenBabel::OBAtom::SetInRing() OpenBabel::OBBond::SetInRing()
SetInStream OpenBabel::OBConversion
SetInternalCoord OpenBabel::OBMol
SetIsotope OpenBabel::OBAtom
SetIsPatternStructure OpenBabel::OBMol
SetKDouble OpenBabel::OBBond
SetKeepRings OpenBabel::OBBuilder
SetKekulePerceived OpenBabel::OBMol
SetKSingle OpenBabel::OBBond
SetKTriple OpenBabel::OBBond
SetLast OpenBabel::OBConversion
SetLatticeType OpenBabel::OBUnitCell
SetLength
OpenBabel::OBBond::SetLength(OBAtom *fixed, double length) OpenBabel::OBBond::SetLength(double length)
SetLimits
OpenBabel::OBFloatGrid::SetLimits(const vector3 &origin, const vector3 &x, const vector3 &y, const vector3 &z) OpenBabel::OBFloatGrid::SetLimits(const double origin[3], const double x[3], const double y[3], const double z[3]) OpenBabel::OBGridData::SetLimits(const vector3 &origin, const vector3 &x, const vector3 &y, const vector3 &z) OpenBabel::OBGridData::SetLimits(const double origin[3], const double x[3], const double y[3], const double z[3])
SetLineSearchType OpenBabel::OBForceField
SetLocale OpenBabel::OBLocale
SetLogFile OpenBabel::OBForceField
SetLogLevel OpenBabel::OBForceField
SetLoRate OpenBabel::OBRateData
SetLoT OpenBabel::OBNasaThermoData
SetLSSRPerceived OpenBabel::OBMol
SetMaxLogEntries OpenBabel::OBMessageHandler
SetMidT OpenBabel::OBNasaThermoData
SetMoreFilesToCome OpenBabel::OBConversion
SetMutability OpenBabel::OBConformerSearch
SetName OpenBabel::OBResidue
SetNegativeStereo OpenBabel::OBAtom
SetNormalization OpenBabel::OBSpectrophore
SetNum
OpenBabel::OBResidue::SetNum(const unsigned int resnum) OpenBabel::OBResidue::SetNum(const std::string resnum)
SetNumberOfPoints
OpenBabel::OBFloatGrid::SetNumberOfPoints() OpenBabel::OBGridData::SetNumberOfPoints()
SetNumChildren OpenBabel::OBConformerSearch
SetNumConformers OpenBabel::OBConformerSearch
SetNumCoords OpenBabel::OBRotor
SetNumSymmetries OpenBabel::OBGridData
SetOffset OpenBabel::OBUnitCell
SetOneObjectOnly OpenBabel::OBConversion
SetOpenShell OpenBabel::OBOrbitalData
SetOption OpenBabel::OBDepict
SetOptions OpenBabel::OBConversion
SetOrigin OpenBabel::OBGenericData
SetOutFormat
OpenBabel::OBConversion::SetOutFormat(const char *outID) OpenBabel::OBConversion::SetOutFormat(OBFormat *pOut)
SetOutputIndex OpenBabel::OBConversion
SetOutputLevel OpenBabel::OBMessageHandler
SetOutputStream OpenBabel::OBMessageHandler
SetOutStream OpenBabel::OBConversion
SetParameterFile OpenBabel::OBForceField
SetParent
OpenBabel::OBAtom::SetParent() OpenBabel::OBBond::SetParent() OpenBabel::OBRing::SetParent()
SetPartialCharge OpenBabel::OBAtom
SetPartialCharges OpenBabel::OBForceField
SetPartialChargesPerceived OpenBabel::OBMol
SetPenColor OpenBabel::OBPainter
SetPenWidth
OpenBabel::OBDepict::SetPenWidth() OpenBabel::OBPainter::SetPenWidth()
SetPhase OpenBabel::OBNasaThermoData
SetPointGroup OpenBabel::OBSymmetryData
SetPositiveStereo OpenBabel::OBAtom
SetQuiet OpenBabel::OBRotorList
SetRangeOff OpenBabel::OBBitVec
SetRangeOn OpenBabel::OBBitVec
SetRate OpenBabel::OBRateData
SetReadDirectory OpenBabel::OBGlobalDataBase
SetRef OpenBabel::OBAlign
SetRefMol OpenBabel::OBAlign
SetResidue OpenBabel::OBAtom
SetResidueKeys OpenBabel
SetResName OpenBabel::OBResidueData
SetResolution OpenBabel::OBSpectrophore
SetReversible OpenBabel::OBReaction
SetRingAtomsAndBondsPerceived OpenBabel::OBMol
SetRingTypesPerceived OpenBabel::OBMol
SetRotAtoms
OpenBabel::OBRotor::SetRotAtoms() OpenBabel::OBRotorList::SetRotAtoms()
SetRotAtomsByFix OpenBabel::OBRotorList
SetRotatoryStrengthsLength OpenBabel::OBElectronicTransitionData
SetRotatoryStrengthsVelocity OpenBabel::OBElectronicTransitionData
SetRotor OpenBabel::OBRotor
SetRotorToAngle
OpenBabel::SetRotorToAngle(double *c, vector< int > &tor, double ang, vector< int > &atoms) OpenBabel::SetRotorToAngle(double *c, OBAtom **ref, double ang, vector< int > atoms)
SetRow OpenBabel::matrix3x3
SetScore OpenBabel::OBConformerSearch
SetSerialNum OpenBabel::OBResidue
SetSource OpenBabel::FilteringInputStreambuf
SetSpaceGroup
OpenBabel::OBUnitCell::SetSpaceGroup(const SpaceGroup *sg) OpenBabel::OBUnitCell::SetSpaceGroup(const std::string sg) OpenBabel::OBUnitCell::SetSpaceGroup(const int sg) OpenBabel::OBSymmetryData::SetSpaceGroup()
SetSpecified OpenBabel::OBStereoBase
SetSpinMultiplicity OpenBabel::OBAtom
SetSpinMultiplicityAssigned OpenBabel::OBMol
SetSSSRPerceived OpenBabel::OBMol
SetStartAndEnd OpenBabel::OBConversion
SetStereo OpenBabel::OBSpectrophore
SetTarget OpenBabel::OBAlign
SetTargetMol OpenBabel::OBAlign
SetText OpenBabel::OBText
SetTimeout OpenBabel::OBIsomorphismMapper
SetTitle
OpenBabel::OBBase::SetTitle() OpenBabel::OBMol::SetTitle(const char *title) OpenBabel::OBMol::SetTitle(std::string &title) OpenBabel::OBReaction::SetTitle()
SetToAngle OpenBabel::OBRotor
SetTorsion OpenBabel::OBMol
SetTorsionValues OpenBabel::OBRotor
SetTotalCharge OpenBabel::OBMol
SetTotalSpinMultiplicity OpenBabel::OBMol
SetToType OpenBabel::OBTypeTable
SetTransitionState OpenBabel::OBReaction
SetTroeParams OpenBabel::OBRateData
SetType
OpenBabel::OBAtom::SetType(const char *type) OpenBabel::OBAtom::SetType(const std::string &type) OpenBabel::OBScoreGrid::SetType() OpenBabel::OBRing::SetType(char *type) OpenBabel::OBRing::SetType(std::string &type)
SetTypes OpenBabel::OBForceField
SetUnit OpenBabel::OBGridData
SetUnrestricted OpenBabel::OBGridData
SetUp
OpenBabel::OBBond::SetUp() OpenBabel::OBConformerSearch::Setup() OpenBabel::OBFFConstraints::Setup() OpenBabel::OBForceField::Setup(OBMol &mol) OpenBabel::OBForceField::Setup(OBMol &mol, OBFFConstraints &constraints) OpenBabel::OBProxGrid::Setup(OBMol &mol, OBMol &box, double cutoff, double resolution=0.5) OpenBabel::OBProxGrid::Setup(OBMol &mol, OBMol &box, double cutoff, std::vector< bool > &use, double resolution=0.5) OpenBabel::OBScoreGrid::Setup(OBMol &) OpenBabel::OBScoreGrid::Setup(OBMol &, std::vector< int > &) OpenBabel::OBScoreGrid::Setup(std::vector< int > &) OpenBabel::OBPointGroup::Setup() OpenBabel::OBRotamerList::Setup(OBMol &, OBRotorList &) OpenBabel::OBRotamerList::Setup(OBMol &mol, unsigned char *ref, int nrotors) OpenBabel::OBRotorList::Setup()
SetupAtomMatchTable OpenBabel::OBSmartsMatcher
SetupCalculations OpenBabel::OBForceField
SetUpdateFrequency OpenBabel::OBForceField
setUpDownBonds OpenBabel
SetupPointers
OpenBabel::OBFFCalculation2::SetupPointers() OpenBabel::OBFFCalculation3::SetupPointers() OpenBabel::OBFFCalculation4::SetupPointers() OpenBabel::OBForceField::SetupPointers()
SetupReader OpenBabel::XMLConversion
SetupRotMat OpenBabel::matrix3x3
SetupWriter OpenBabel::XMLConversion
SetVals
OpenBabel::OBFloatGrid::SetVals(const std::vector< double > &vals) OpenBabel::OBFloatGrid::SetVals(double *ptr)
SetValue
OpenBabel::OBPairData::SetValue(const char *v) OpenBabel::OBPairData::SetValue(const std::string &v) OpenBabel::OBPairTemplate::SetValue() OpenBabel::OBFloatGrid::SetValue() OpenBabel::OBGridData::SetValue()
SetValues
OpenBabel::OBGridData::SetValues() OpenBabel::GasteigerState::SetValues()
SetVDWCutOff OpenBabel::OBForceField
SetVector
OpenBabel::OBAtom::SetVector(const vector3 &v) OpenBabel::OBAtom::SetVector(const double x, const double y, const double z) OpenBabel::OBAtom::SetVector()
SetVelocities OpenBabel::OBConformerData
SetVerbose OpenBabel::OBScoreGrid
SetWedge OpenBabel::OBBond
SetWedgeOrHash OpenBabel::OBBond
SetX OpenBabel::vector3
SetXAxis OpenBabel::OBFloatGrid
SetY OpenBabel::vector3
SetYAxis OpenBabel::OBFloatGrid
SetZ OpenBabel::vector3
SetZAxis OpenBabel::OBFloatGrid
signed_volume OpenBabel
size
OpenBabel::OBAtomClassData::size() OpenBabel::OBFFConstraints::Size() OpenBabel::OBRing::Size() OpenBabel::OBRotor::Size() OpenBabel::OBRotorList::Size()
SkipObjects
OpenBabel::OBFormat::SkipObjects() OpenBabel::XMLBaseFormat::SkipObjects()
SkipXML OpenBabel::XMLConversion
Sleep DLHandler
SmallestBondAngle OpenBabel::OBAtom
SMARTSError OpenBabel::OBSmartsPattern
SmartsLexReplace
OpenBabel::SmartsLexReplace(std::string &, std::vector< std::pair< std::string, std::string > > &) OpenBabel::SmartsLexReplace(std::string &s, std::vector< std::pair< std::string, std::string > > &vlex)
SMARTSParser OpenBabel::OBSmartsPattern
SolveCubic OpenBabel
SolveLinear OpenBabel
SolveQuadratic OpenBabel
SortAtomZ OpenBabel
SortByIndex OpenBabel::OBAngle
SortRings OpenBabel::OBRingSearch
SortVVInt OpenBabel
SpaceGroup OpenBabel::SpaceGroup
SpecificationURL OpenBabel::OBFormat
sproduct OpenBabel
Sqrt OpenBabel::OBSqrtTbl
SQUARE OpenBabel
Start OpenBabel::OBStopwatch
start_kekulize OpenBabel::OBMol
StartErrorWrap OpenBabel::OBMessageHandler
StartLogging OpenBabel::OBMessageHandler
SteepestDescent OpenBabel::OBForceField
SteepestDescentInitialize OpenBabel::OBForceField
SteepestDescentTakeNSteps OpenBabel::OBForceField
StereoFrom0D OpenBabel
StereoFrom2D OpenBabel
StereoFrom3D OpenBabel
StereoRefToImplicit OpenBabel
StopErrorWrap OpenBabel::OBMessageHandler
StopLogging OpenBabel::OBMessageHandler
StripSalts OpenBabel::OBMol
strncasecmp
strncasecmp(const char *s1, const char *s2, size_t n): atom.cpp strncasecmp(const char *s1, const char *s2, size_t n): data.cpp strncasecmp(const char *s1, const char *s2, size_t n): obconversion.cpp
superimpose OpenBabel
Swab OpenBabel
Swap OpenBabel::OBBuilder
sync
OpenBabel::FilteringInputStreambuf::sync() OpenBabel::obLogBuf::sync()
SystematicRotorSearch OpenBabel::OBForceField
SystematicRotorSearchInitialize OpenBabel::OBForceField
SystematicRotorSearchNextConformer OpenBabel::OBForceField
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