3 Commits

Author	SHA1	Message	Date
Greg Landrum	b9e8ab4a53	Fix/github1262 (#1265) ... * fix for calculation of prinicipal moments of inertia * fix a typo update expected values * PMI and NPR tests working * cleanup some of the other descriptors and tests * Test against Moments.py descriptors * add new tests from Brian * remove some warnings	2017-02-05 08:35:34 +01:00
ptosco	865175104b	- 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	2013-10-15 11:59:08 +02:00
Greg Landrum	75a79b6327	initial import	2006-05-06 22:20:08 +00:00