5 Commits

Author	SHA1	Message	Date
Paolo Tosco	f7c888844d	moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)	2018-10-11 17:35:23 -04:00
Greg Landrum	99aab840e7	add test for inertial shape factor	2018-09-17 08:47:11 +02:00
Paolo Tosco	c08ea49bda	- enable building DLLs on Windows (#1861) ... * - enable building DLLs on Windows * - export.h and test.h are now auto-generated by CMake	2018-05-16 08:42:41 +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