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OpenBabel::OBConformerSearch
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OpenBabel::FilteringInputStreambuf
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OpenBabel::FilteringInputStreambuf
SetBit
OpenBabel::OBFingerprint
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()
SetHiT
OpenBabel::OBNasaThermoData
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])
SetLoT
OpenBabel::OBNasaThermoData
SetMidT
OpenBabel::OBNasaThermoData
SetText
OpenBabel::OBText
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()
Sqrt
OpenBabel::OBSqrtTbl
Start
OpenBabel::OBStopwatch
Swap
OpenBabel::OBBuilder
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