Commit Graph

8 Commits

Author SHA1 Message Date
Greg Landrum
4e877080e8 Add custom 3D Descriptors (#1867)
* 3D customs Descriptors

* some cleanups

* adding tests for 3D customs

* add WHIM out files

* fix div by zeros and add testcases

* add back a local change

* run clang-format

* switch to fabs
2018-05-14 15:07:55 +02:00
Greg Landrum
ba12d98ad0 Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
* Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers

* Actually delete atoms and bonds...

* RWMol::clear now calls destroy to handle atom/bond deletion

* Changes broken Atom lookup for windows/gcc

* Adds tests for running with valgrind

* Adds test designed for valgrind and molecule deletions

* Removes RNG, actually tests bond deletions

* update swig wrappers

* deal with most recent changes on the main branch
2018-01-07 14:19:47 -05:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
5f59333a56 Silences unused parameters 2015-10-18 14:02:29 -04:00
Greg Landrum
209aa69e2a Fixes #623 2015-09-22 05:00:57 -04:00
Greg Landrum
213e161b0c remove some warnings from clang.
At this point the only warnings are connected to the RNG parameterization in Fingerprints.cpp
2013-03-29 17:22:28 +00:00
Greg Landrum
43de26bc12 basic test for the MQN descriptors 2013-02-23 17:17:56 +00:00
Greg Landrum
405702d138 add support for MQN descriptors. Need testing here still 2013-02-23 11:56:49 +00:00