Deprecated List

Member OpenBabel::matrix3x3::Get (int row, int column) const: use the constant operator() instead

Member OpenBabel::matrix3x3::Set (int row, int column, double v): use the non-constant operator() instead

Member OpenBabel::matrix3x3::PlaneReflection (const vector3 &norm): This method will probably replaced by a safer algorithm in the future.

Member OpenBabel::matrix3x3::RotAboutAxisByAngle (const vector3 &axis, const double angle): This method will probably replaced by a safer algorithm in the future.

Member OpenBabel::OBAtom::GetCIdx () const: Use GetCoordinateIdx() instead

Member OpenBabel::OBAtom::GetNextAtom (): Use any of the other iterator methods. This method will be removed in the future.

Member OpenBabel::OBAtom::KBOSum () const: Use BOSum() instead

Member OpenBabel::OBAtomTyper::CorrectAromaticNitrogens (OBMol &): Currently unused for anything significant.

Member OpenBabel::OBBitVec::Empty (): Use IsEmpty() instead.

Member OpenBabel::OBBond::SetBO (int order): Use SetBondOrder() instead.

Member OpenBabel::OBBond::SetKSingle (): Use SetBondOrder() instead

Member OpenBabel::OBBond::SetKDouble (): Use SetBondOrder() instead

Member OpenBabel::OBBond::SetKTriple (): Use SetBondOrder() instead

Member OpenBabel::OBBond::GetBO () const: Use GetBondOrder() as this method may be removed.

Member OpenBabel::OBBond::IsKSingle (): Use IsSingle() instead

Member OpenBabel::OBBond::IsKDouble (): Use IsDouble() instead

Member OpenBabel::OBBond::IsKTriple (): Use IsTriple() instead

Member OpenBabel::OBBond::Visit: Use OBBitVec objects instead to be fully thread-safe.

Member OpenBabel::OBElement::OBElement (): Not used. Instead, initialize element properties

Member OpenBabel::OBElementTable::GetAtomicNum (const char *): Does not properly handle 'D' or 'T' hydrogen isotopes

Member OpenBabel::OBMol::CreateAtom (void): Use NewAtom instead, which ensures internal connections

Member OpenBabel::OBMol::CreateBond (void): Use NewBond instead, which ensures internal connections

Member OpenBabel::OBMol::CreateResidue (void): Use NewResidue instead, which ensures internal connections

Member OpenBabel::OBMol::GetFirstAtom (): Will be removed in favor of more standard iterator methods

Class OBProxGrid: May be removed in the future, since docking is not a key feature

Member OpenBabel::OBResidueData::LookupBO (const std::string &): Easier to use the two-argument form

Member OpenBabel::OBResidueData::AssignBonds (OBMol &, OBBitVec &): second OBBitVec argument is ignored

Member OpenBabel::OBRing::PathSize () const: Use Size() instead

Member OpenBabel::OBRotorList::IgnoreSymmetryRemoval (): Currently has no effect

Member OpenBabel::OBRotorList::IdentifyEvalAtoms (OBMol &mol): Not declared. Use Setup() for top-level functionality

Class OBScoreGrid: Will disappear in future versions. Use your own code.

Member OpenBabel::OBSmartsPattern::_growbond: (Not used)

Member OpenBabel::OBTypeTable::Translate (char *to, const char *from): Because there is no guarantee on the length of an atom type you should consider using std::string instead

Class patty: This code is currently not used by the Open Babel library. Instead, OBAtomTyper and OBAromaticTyper are used. Unless there is interest in retaining this independent class, it will be removed in the future.

Member OpenBabel::vector3::operator== (const vector3 &) const: This method uses unreliable floating point == comparisons Use vector3::IsApprox() instead.

Member OpenBabel::vector3::operator!= (const vector3 &other) const

This method uses unreliable floating point == comparisons Use vector3::IsApprox() instead.

Returns:: true if at least one component of the two vectors is !=

Member ThrowError: Throw an error through the OpenBabel::OBMessageHandler class

Member ThrowError: Throw an error through the OpenBabel::OBMessageHandler class

Member IsNear: Use IsApprox() instead

Member IsNearZero

Member vectorAngle: This method will probably replaced by a safer algorithm in the future.