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 () const

Use IsEmpty() instead.

Member OpenBabel::OBBitVec::BitIsOn (int bit_offset) const

Use BitIsSet(unsigned bit_offset) 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::OBFloatGrid::GetMin (double *a)

Will be removed. Use

Member OpenBabel::OBFloatGrid::GetMax (double *a)

Will be removed.

Member OpenBabel::OBFloatGrid::GetSpacing (double &s)

Will be removed.

Member OpenBabel::OBFloatGrid::GetDim (int *a)

May be removed in future.

Member OpenBabel::OBFloatGrid::SetLimits (const double origin[3], const double x[3], const double y[3], const double z[3])

Will be removed.

Member OpenBabel::OBFloatGrid::GetVals ()

Will be removed.

Member OpenBabel::OBFloatGrid::SetVals (double *ptr)

Will be removed.

Member OpenBabel::OBForceField::LineSearch (OBAtom *atom, vector3 &direction)

Current code should use LineSearch(double *, double*) instead.

Member OpenBabel::OBForceField::VectorLengthDerivative (vector3 &a, vector3 &b)

Member OpenBabel::OBForceField::VectorAngleDerivative (vector3 &a, vector3 &b, vector3 &c)

Member OpenBabel::OBForceField::VectorOOPDerivative (vector3 &a, vector3 &b, vector3 &c, vector3 &d)

Member OpenBabel::OBForceField::VectorTorsionDerivative (vector3 &a, vector3 &b, vector3 &c, vector3 &d)

Member OpenBabel::OBForceField::UpdateCoordinates (OBMol &mol)

Use GetCooordinates instead.

Member OpenBabel::OBForceField::UpdateConformers (OBMol &mol)

Use GetConformers instead.

Member OpenBabel::OBGridData::GetOriginVector (double o[3]) const

Will be removed.

Member OpenBabel::OBGridData::SetLimits (const double origin[3], const double x[3], const double y[3], const double z[3])

Will be removed.

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 () const

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.

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.