4 Commits

Author	SHA1	Message	Date
Ric	91008ff11d	Address compile warnings & trivial improvements (#2097) ... * Address compile warnings & trivial improvements * revert unwanted initializers; use RDUNUSED_PARAM for unused params * revert fix in testRDFcustom; marked with 'TO DO' comment	2018-10-12 06:39:32 -04:00
Greg Landrum	7c0bb0b743	clang-tidy output	2017-04-22 17:09:24 +02:00
Greg Landrum	fb2c546948	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	2017-01-22 05:49:52 +01:00
Greg Landrum	4f2ec84e7b	Add some 3D molecular descriptors (#1084) ... * update .gitignore * foundation for 3D descriptors move PBF into core * cleanup work * a bit more cleanup * move the principal moments calc to MolTransforms * cleanup * cleanups * add caching of the principal moments and values * do not include the 3D descriptors in MolDescriptors.h * the properties are computed * add PMI descriptors and tests * add tests for NPR descriptors * return 0 when the largest PMI is zero * PMI edge case tests * NPR edge case tests * PBF edge case tests * PBF edge case tests * more edge cases * add a few more 3d descriptors * add defns to docs * tests for the new descriptors * add versions to new descriptors * add 3d descriptors to python wrapper * add eigen support to the travis build * try to get non-windows builds working * remove computeCovarianceMatrix() from java wrapper * make pmi property names "private"	2016-10-10 08:34:08 -04:00