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26 Commits

Author SHA1 Message Date
Greg Landrum
581d852c99 clean up a couple of missed files 2015-12-03 06:01:09 +01:00
Greg Landrum
79e1f8b1fa compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10 2015-11-28 06:49:34 +01:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Greg Landrum
5618819c64 merge #641 2015-11-14 05:03:24 +01:00
Sereina
687b464e91 small fixes 2015-10-20 17:04:54 +02:00
Sereina
9cf706b581 enforceChirality flag added back 2015-10-20 15:04:13 +02:00
Sereina
ac7ef34f05 ETKDG implementation 2015-10-20 13:51:43 +02:00
Brian Kelley
403a3d6b7c Suppresses Boost warnings 2015-10-18 13:41:03 -04:00
Sereina
f28ebaf448 chirality test added and flag for them introduced 2015-09-29 11:30:54 +02:00
Greg Landrum
37523dea33 update docs 2015-09-04 11:25:26 +02:00
Greg Landrum
3cd4001615 Support releasing the GIL during some of the longer operations we just sped up. 2015-03-15 05:20:30 +01:00
Greg Landrum
d82cf4c702 add multi-threaded embedding to python wrapper 
part of #445
 2015-03-13 06:43:43 +01:00
Riccardo Vianello
3358ec5925 initial set of changes introducing python3 support 2014-06-17 18:26:41 +02:00
Greg Landrum
3afbb41cfb fix and test issue 3483968 2012-02-05 07:27:40 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
ec192d981e changes to robustify (and somewhat speed up) the optimizer. These will change results 2010-02-28 13:11:34 +00:00
Greg Landrum
8b321cc5b4 fix 2318431: deprecation warnings from numpy 2008-11-21 05:55:08 +00:00
Greg Landrum
03c17bbcb7 fix and test sf.net issue 2091974; switch test5 back on 2008-09-26 10:27:06 +00:00
Greg Landrum
2620dcba2f first pass at constrained conformation generation 2008-07-15 05:31:45 +00:00
Greg Landrum
79b8a77f93 get rid of those irritating POSIX_C_SOURCE warnings 2008-07-08 06:59:59 +00:00
Greg Landrum
0e456c8afa DistGeom/ and 
GraphMol/DistGeomHelpers/: 
  Support generating random initial coordinates of atoms as an alternative to embedding. This has so far only been tested on windows (all tests pass) and it needs to be optimized (particularly force field parameters). 
  Other changes here are primarily cosmetic code cleanups.
 2007-12-29 06:16:39 +00:00
Greg Landrum
c3dc1fd914 These are mostly documentation changes. Exceptions are noted below. 
Wrap/MolChemicalFeature.cpp: expose ClearCache() method.
RDCode.sln: fix a dependency
 2007-04-24 04:24:22 +00:00
Greg Landrum
304cd9a272 add backslashes to extended doc strings 2006-10-03 03:33:23 +00:00
Santosh Putta
9af1c6259b adding option argument pruneRmsThresh to EmbedMultipleConfs to prune away similar conformations 2006-10-02 23:17:04 +00:00
Greg Landrum
5d03333c22 setup svn keywords (should have done this before import... grn) 2006-05-06 22:54:39 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00