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Todo List

File bondtyper.cpp
  Needs to add aromatic ring bond order assignment. Eventually need to migrate OBMol::PerceiveBondOrders(), OBMol::ConnectTheDots(), and possibly some of the Kekulize routines
Member matrix3x3::PlaneReflection (const vector3 &norm)
  Replace this method with a more fool-proof version.
Member matrix3x3::RotAboutAxisByAngle (const vector3 &axis, const double angle)
  Replace this method with a more fool-proof version.
Member OBAtom::IsChiral ()
Member OBForceField::UpdatePairsSimple ()
  set the criteria as squared values
Member OBPointGroup::IdentifyPointGroup ()

  Compatibility function; remove at next ABI break, update default arg in overload.

  Remove this on next ABI break

Member OBRing::IsAromatic ()
  This method uses implicit bonding – bond info is not stored in OBRing
Member OBRing::IsMember (OBBond *b)
  This method uses implicit bonding – bond info is not stored in OBRing
Class OBSymmetryData
  Add support for translation between symbol notations. Add symmetry perception routines.
Member OBTorsionData::Clone (OBBase *) const
  Needs to be updated to rebase atom pointers (or use indexes)
Member OBUnitCell::GetA ()
  Remove nonconst overloads in OBUnitCell on next version bump
Member OBUnitCell::UnwrapFractionalNear (vector3 new_loc, vector3 ref_loc)
  Add a simple test case/example, like unwrapNear(<0.9, 0.2, 0.2>, <0.3, 0.9, 0.2>) -> <-0.1, 1.2, 0.2>
Member OBUnitCell::WrapFractionalCoordinate (vector3 frac)
  Make OBUnitCell::WrapFractionalCoordinate static in the next ABI break
Member OBUNITCELL_CALL_CONST_OVERLOAD (_type, _name)
  Remove nonconst overloads in OBUnitCell on next version bump.
Member OpenBabel::CartesianToInternal (std::vector< OBInternalCoord * > &, OBMol &)
  Consider lengths, angles, and torsions for periodic systems
Member OpenBabel::SetRotorToAngle (double *c, OBAtom **ref, double ang, vector< int > atoms)
  This code is identical to OBMol::SetTorsion() and should be combined
Member OpenBabel::TetrahedralFrom2D (OBMol *mol, const OBStereoUnitSet &stereoUnits, bool addToMol=true)
  document bond property interpretation!
Member OpenBabel::vectorAngle (const vector3 &v1, const vector3 &v2)
  Replace this method with a more fool-proof version.
Member vector3::operator*= (const matrix3x3 &)
  Currently unimplemented