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
Paolo Tosco	f7c888844d	moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)	2018-10-11 17:35:23 -04:00
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	c85f33dc3b	Add EEM partial charges (#1828) ... * EEM implementation * EEM improve speed by a factor of 2 remove lapack * Rename eem.out to eem1.out * Add new test_data * Delete set00.sdf * Add files via upload * Update testEEM.cpp add testEEM2 not sure rdkit can read the zip file not tested... github cannot handle this large sdf file * Add files via upload * Delete setEEM2.sdf.zip * Add files via upload * Update testEEM.cpp * cleaning EEM implementation * few modifications on EEM imp * remove compiler warnings; make tests actually test * more cleanup * unique_ptrs instead of bare ptrs * more cleanup * cleanup to get non-VC++ builds to work	2018-05-07 17:48:15 +02:00