rdkit/rdkit — pull request #132 by ptosco (2013-10-15 10:03:03+00:00)
Title: Getters/setters for bond lengths, angles, dihedrals

- added getters/setters for bond lengths, angles, dihedrals
in the MolTransforms namespace:

* getBondLength(conf, iAtomId, jAtomId)
(only in this case, atoms need not be covalently bonded)
* setBondLength(conf, iAtomId, jAtomId, value)
* getAngleRad(conf, iAtomId, jAtomId, kAtomId)
* setAngleRad(conf, iAtomId, jAtomId, kAtomId, value)
* getAngleDeg(conf, iAtomId, jAtomId, kAtomId)
* setAngleDeg(conf, iAtomId, jAtomId, kAtomId, value)
* getDihedralRad(conf, iAtomId, jAtomId, kAtomId, lAtomId)
* setDihedralRad(conf, iAtomId, jAtomId, kAtomId, lAtomId, value)
* getDihedralDeg(conf, iAtomId, jAtomId, kAtomId, lAtomId)
* setDihedralDeg(conf, iAtomId, jAtomId, kAtomId, lAtomId, value)

- added the corresponding Python wrappers in rdMolTransforms
(same prototype as C++; as usual all Python methods
have an uppercase initial)

- added relevant C++/Python tests