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Add
OpenBabel::OBAtomClassData::Add() OpenBabel::FastSearchIndexer::Add()
AddAgent OpenBabel::OBReaction
AddAngleConstraint OpenBabel::OBFFConstraints
AddAtom
OpenBabel::OBMol::AddAtom() OpenBabel::OBQuery::AddAtom() OpenBabel::OBResidue::AddAtom()
AddAtomConstraint OpenBabel::OBFFConstraints
AddAtomLabels OpenBabel::OBDepict
AddAtomRef OpenBabel::OBChiralData
AddAtomXConstraint OpenBabel::OBFFConstraints
AddAtomYConstraint OpenBabel::OBFFConstraints
AddAtomZConstraint OpenBabel::OBFFConstraints
AddBond
OpenBabel::OBAtom::AddBond() OpenBabel::OBMol::AddBond(int beginIdx, int endIdx, int order, int flags=0, int insertpos=-1) OpenBabel::OBMol::AddBond(OBBond &) OpenBabel::OBQuery::AddBond()
AddChemObject OpenBabel::OBConversion
AddConformer OpenBabel::OBMol
AddData OpenBabel::OBSetData
AddDistanceConstraint OpenBabel::OBFFConstraints
addFragment OpenBabel
AddGradient OpenBabel::OBForceField
AddHydrogens
OpenBabel::OBMol::AddHydrogens(bool polaronly=false, bool correctForPH=false, double pH=7.4) OpenBabel::OBMol::AddHydrogens(OBAtom *)
AddIgnore OpenBabel::OBFFConstraints
AddInterGroup OpenBabel::OBForceField
AddInterGroups OpenBabel::OBForceField
AddIntraGroup OpenBabel::OBForceField
AddNbrs
OpenBabel::OBBuilder::AddNbrs() OpenBabel::addNbrs()
AddOption OpenBabel::OBConversion
AddPolarHydrogens OpenBabel::OBMol
AddProduct OpenBabel::OBReaction
AddProperties OpenBabel::OBDescriptor
AddReactant OpenBabel::OBReaction
AddResidue
OpenBabel::OBAtom::AddResidue() OpenBabel::OBMol::AddResidue()
AddRingFromClosure OpenBabel::OBRingSearch
AddRotamer
OpenBabel::OBRotamerList::AddRotamer(double *) OpenBabel::OBRotamerList::AddRotamer(int *key) OpenBabel::OBRotamerList::AddRotamer(std::vector< int > key) OpenBabel::OBRotamerList::AddRotamer(unsigned char *key)
AddRotamers OpenBabel::OBRotamerList
AddRotor OpenBabel::OBRotorKeys
AddTorsion
OpenBabel::OBTorsion::AddTorsion(OBAtom *a, OBAtom *b, OBAtom *c, OBAtom *d) OpenBabel::OBTorsion::AddTorsion(quad< OBAtom *, OBAtom *, OBAtom *, OBAtom * > &atoms)
AddTorsionConstraint OpenBabel::OBFFConstraints
AddTransform OpenBabel::SpaceGroup
addZeroeth OpenBabel
AliasData OpenBabel::AliasData
Align
OpenBabel::OBMol::Align() OpenBabel::OBAlign::Align()
AllocateByteCode OpenBabel
AllocAtomExpr OpenBabel
AllocBondExpr OpenBabel
AllocPattern OpenBabel
alternate
OpenBabel::alternate(OBMol *pmol, const int nH[], int bondOrders[]) OpenBabel::alternate(const std::vector< int > aPosition, const std::vector< int > aCharge, const std::vector< int > aRad, const std::vector< int > nHydr, const std::vector< int > iA1, const std::vector< int > iA2, std::vector< int > &bondOrders, int nAtoms, int nBonds) OpenBabel::alternate(OBMol *pmol, const std::vector< int > nH, std::vector< int > &bondOrders)
analizeParity OpenBabel
analizeParityBond OpenBabel
analyzeOK OpenBabel
AndAtomExpr OpenBabel
AndAtomExprLeaf OpenBabel
Apply OpenBabel::OBChemTsfm
ApplyRotMatToBond OpenBabel
AsArray OpenBabel::vector3
assign_rules OpenBabel::patty
assign_types
OpenBabel::patty::assign_types(OBMol &mol, std::vector< std::string > &atm_typ) OpenBabel::patty::assign_types(OBMol &mol, std::vector< int > &atm_typ)
AssignAromaticFlags OpenBabel::OBAromaticTyper
AssignBonds OpenBabel::OBResidueData
AssignFunctionalGroupBonds OpenBabel::OBBondTyper
AssignHyb OpenBabel::OBAtomTyper
AssignImplicitValence OpenBabel::OBAtomTyper
AssignPartialCharges OpenBabel::OBGastChrg
AssignSeedPartialCharge OpenBabel::OBPhModel
AssignSpinMultiplicity OpenBabel::OBMol
AssignTorVals OpenBabel::OBRotorList
AssignTypes
OpenBabel::OBAtomTyper::AssignTypes() OpenBabel::OBRingTyper::AssignTypes()
AtomExprConflict OpenBabel
AtomExprImplied OpenBabel
AtomExprImplies OpenBabel
AtomLeafConflict OpenBabel
AtomLeafImplies OpenBabel
atomRingToBondRing OpenBabel
AutomaticFormalCharge OpenBabel::OBMol
AutomaticPartialCharge OpenBabel::OBMol
AverageBondAngle OpenBabel::OBAtom
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