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calc_rms OpenBabel
CalcBondLength OpenBabel::OBRotor
CalcSignedVolume OpenBabel
CalcTorsion OpenBabel::OBRotor
CalcTorsionAngle OpenBabel
CanBeNormalized OpenBabel::vector3
CanBeSquared OpenBabel
CanonicalLabels OpenBabel
canonizeMCDL OpenBabel
CartesianToFractional OpenBabel::OBUnitCell
CartesianToInternal OpenBabel
CastAndClear OpenBabel::OBBase
Center
OpenBabel::OBFloatGrid::Center() OpenBabel::OBScoreGrid::Center() OpenBabel::OBMol::Center() OpenBabel::OBMol::Center(int nconf)
center_coords
OpenBabel::center_coords(double *, int) OpenBabel::center_coords(double *c, unsigned int size)
CenterMol OpenBabel::OBScoreGrid
changeParity OpenBabel
changeParityBond OpenBabel
ChangeView OpenBabel::OBTetraNonPlanarStereo
ChangeWinding OpenBabel::OBTetraNonPlanarStereo
CheckAromaticity OpenBabel::OBAromaticTyper
CheckForUnintendedBatch OpenBabel::OBConversion
CheckFP OpenBabel::FptIndex
CisTransFrom0D OpenBabel
CisTransFrom2D OpenBabel
CisTransFrom3D OpenBabel
ClassCount OpenBabel
ClassDescription
OpenBabel::OBBase::ClassDescription() OpenBabel::OBMol::ClassDescription() OpenBabel::OBReaction::ClassDescription()
CleanAtomType OpenBabel
clear
OpenBabel::OBFFParameter::clear() OpenBabel::OBAtom::Clear() OpenBabel::OBAtomClassData::Clear() OpenBabel::OBBase::Clear() OpenBabel::OBBitVec::Clear() OpenBabel::OBFFConstraints::Clear() OpenBabel::OBTorsion::Clear() OpenBabel::OBTorsionData::Clear() OpenBabel::OBAngle::Clear() OpenBabel::OBAngleData::Clear() OpenBabel::OBChiralData::Clear() OpenBabel::OBScoreGrid::Clear() OpenBabel::OBMol::Clear() OpenBabel::OBReaction::Clear() OpenBabel::OBResidue::Clear() OpenBabel::OBRotorList::Clear() OpenBabel::OBRotorKeys::Clear()
ClearBond OpenBabel::OBAtom
ClearCoordPtr OpenBabel::OBAtom
ClearGradients OpenBabel::OBForceField
ClearGroups OpenBabel::OBForceField
ClearLog OpenBabel::OBMessageHandler
ClearOptions OpenBabel::OBDepict
ClearSymmetry OpenBabel::OBGraphSym
Clone
OpenBabel::AliasData::Clone() OpenBabel::OBAtomClassData::Clone() OpenBabel::OBGenericData::Clone() OpenBabel::OBCommentData::Clone() OpenBabel::OBExternalBondData::Clone() OpenBabel::OBPairData::Clone() OpenBabel::OBSetData::Clone() OpenBabel::OBVirtualBond::Clone() OpenBabel::OBRingData::Clone() OpenBabel::OBUnitCell::Clone() OpenBabel::OBConformerData::Clone() OpenBabel::OBSymmetryData::Clone() OpenBabel::OBTorsionData::Clone() OpenBabel::OBAngleData::Clone() OpenBabel::OBChiralData::Clone() OpenBabel::OBSerialNums::Clone() OpenBabel::OBVibrationData::Clone() OpenBabel::OBDOSData::Clone() OpenBabel::OBOrbitalData::Clone() OpenBabel::OBElectronicTransitionData::Clone() OpenBabel::OBRotationData::Clone() OpenBabel::OBVectorData::Clone() OpenBabel::OBMatrixData::Clone() OpenBabel::OBRateData::Clone() OpenBabel::OBNasaThermoData::Clone() OpenBabel::OBRotamerList::Clone() OpenBabel::OBCisTransStereo::Clone() OpenBabel::OBSquarePlanarStereo::Clone() OpenBabel::OBTetrahedralStereo::Clone()
CloneData OpenBabel::OBBase
CloseOutFile OpenBabel::OBConversion
Compare OpenBabel::OBDescriptor
compareAtoms OpenBabel
CompareBondPairSecond OpenBabel
ComparePairFirst OpenBabel
ComparePairSecond OpenBabel
CompareRingSize OpenBabel
CompareRotor OpenBabel
compareStringsNumbers OpenBabel
CompareStringWithFilter OpenBabel::OBDescriptor
CompareUnsigned OpenBabel
CompileAutomorphismQuery OpenBabel
CompileMoleculeQuery OpenBabel
CompileSmilesQuery OpenBabel
ComputeCharges OpenBabel::OBChargeModel
Config
OpenBabel::OBScoreGrid::Config() OpenBabel::OBCisTransStereo::Config::Config() OpenBabel::OBCisTransStereo::Config::Config(unsigned long _begin, unsigned long _end, const OBStereo::Refs &_refs, OBStereo::Shape _shape=OBStereo::ShapeU) OpenBabel::OBSquarePlanarStereo::Config::Config() OpenBabel::OBSquarePlanarStereo::Config::Config(unsigned long _center, const OBStereo::Refs &_refs, OBStereo::Shape _shape=OBStereo::ShapeU) OpenBabel::OBTetrahedralStereo::Config::Config() OpenBabel::OBTetrahedralStereo::Config::Config(unsigned long _center, unsigned long from_or_towards, const OBStereo::Refs &_refs, OBStereo::Winding _winding=OBStereo::Clockwise, OBStereo::View _view=OBStereo::ViewFrom)
ConjugateGradients OpenBabel::OBForceField
ConjugateGradientsInitialize OpenBabel::OBForceField
ConjugateGradientsTakeNSteps OpenBabel::OBForceField
Connect
OpenBabel::OBBuilder::Connect(OBMol &mol, int a, int b, vector3 &newpos, int bondOrder=1) OpenBabel::OBBuilder::Connect(OBMol &mol, int a, int b, int bondOrder=1)
ConnectTheDots OpenBabel::OBMol
ConstrainRecursion OpenBabel
construct_c_matrix OpenBabel
construct_g_matrix OpenBabel
ContainsRef OpenBabel::OBStereo
ContainsSameRefs OpenBabel::OBStereo
ContigFragList OpenBabel::OBMol
Convert
OpenBabel::OBConversion::Convert(std::istream *is, std::ostream *os) OpenBabel::OBConversion::Convert()
convert_matrix_f
OpenBabel::convert_matrix_f(std::vector< std::vector< double > > &src, double *dst) OpenBabel::convert_matrix_f(double *src, std::vector< std::vector< double > > &dst, int rows, int cols)
convert_matrix_f_ff OpenBabel
convert_matrix_ff
OpenBabel::convert_matrix_ff(std::vector< std::vector< double > > &src, double **dst) OpenBabel::convert_matrix_ff(double **src, std::vector< std::vector< double > > &dst, int rows, int cols)
convert_matrix_ff_f OpenBabel
ConvertDativeBonds OpenBabel::OBMol
CoordsToIndex
OpenBabel::OBFloatGrid::CoordsToIndex(int *, double *) OpenBabel::OBFloatGrid::CoordsToIndex(double x, double y, double z)
CopyAtomExpr OpenBabel
CopyBondExpr OpenBabel
CopyConformer OpenBabel::OBMol
CopyOptions OpenBabel::OBConversion
CopyPattern OpenBabel
CorrectAromaticNitrogens OpenBabel::OBAtomTyper
CorrectBadResonanceForm OpenBabel
CorrectChirality OpenBabel
CorrectedBondRad OpenBabel::OBElementTable
CorrectedVdwRad OpenBabel::OBElementTable
CorrectForPH
OpenBabel::OBMol::CorrectForPH() OpenBabel::OBPhModel::CorrectForPH()
CorrectStereoAtoms OpenBabel::OBBuilder
CorrectStereoBonds OpenBabel::OBBuilder
CorrectVelocities OpenBabel::OBForceField
count_assigned_bonds OpenBabel
CountBits OpenBabel::OBBitVec
CountBondsOfOrder OpenBabel::OBAtom
CountFreeOxygens OpenBabel::OBAtom
CountRingBonds OpenBabel::OBAtom
CreateAtom
OpenBabel::OBMol::CreateAtom() OpenBabel::CreateAtom()
CreateBond
OpenBabel::OBMol::CreateBond() OpenBabel::CreateBond()
CreateConformerList OpenBabel::OBRotamerList
CreateNewClassVector OpenBabel
createOrthoVector OpenBabel::vector3
CreateResidue OpenBabel::OBMol
createStereoLists OpenBabel
cross OpenBabel
CubeRoot OpenBabel
CurrentDepth
OpenBabel::OBMolAtomBFSIter::CurrentDepth() OpenBabel::OBMolBondBFSIter::CurrentDepth()
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