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62 Commits

Author SHA1 Message Date
Greg Landrum
077eec1be1 more pickle cleanups 2014-06-20 06:59:11 +02:00
Riccardo Vianello
3358ec5925 initial set of changes introducing python3 support 2014-06-17 18:26:41 +02:00
Greg Landrum
9f4471f872 more on #204 
A few other cleanups
 2014-02-06 06:43:28 +01:00
Greg Landrum
54dc305600 add GetGridIndices to python wrapper 2013-12-20 12:11:56 +01:00
Greg Landrum
a117c643ac Add UniformGrid3D::getGridIndices() 2013-12-20 11:56:37 +01:00
Greg Landrum
4f9f25d73d remove clang warning 2013-12-02 04:31:26 +01:00
ptosco
ec8eb5a1bf - Changed all occurrences of RDKit::PI into M_PI 
- added #ifdef M_PI (...) #endif in all relevant places
- made length() and sqLength() method consistent
  with respect to usage of pow(x, 2) vs x*x in
  Code/Geometry/point.h
- removed gzip-related boost.iostreams dependency and
  replaced with portable "cmake -E tar xzf" command
  in Code/ForceField/MMFF/CMakeLists.txt
 2013-09-20 17:45:41 +02:00
Greg Landrum
9a0425b4ee remove some compiler warnings 2013-07-04 09:16:18 +02:00
Greg Landrum
5b5bb4b15c add signed dihedral calculation. Add dihedral calculation to python interface 2012-03-11 05:21:09 +00:00
Greg Landrum
5f85129f22 initial support for clang 
this is minor build-system variations and some code cleanup
the python wrapper still needs cleanup and 
the sln stuff doesn't work at all under clang due to weirdness with boost::regex
 2011-05-25 19:40:31 +00:00
Greg Landrum
b993f89afe remove the bjam-based build system 2010-09-27 03:54:07 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
cb6cdb99b3 merge in a set of changes from Riccardo V. to install .h files as well; 
this needs more testing.
 2010-09-04 14:07:22 +00:00
Greg Landrum
bfeac1c52d fix and test sf.net issue2948402 2010-02-13 05:53:22 +00:00
Greg Landrum
9727cffa61 make python wrappers and tests optional 2010-01-22 11:22:58 +00:00
Greg Landrum
c346a41951 get the tests working on windows. 2010-01-19 06:34:58 +00:00
Greg Landrum
803b459289 merge in changes from trunk in preparation for moving this stuff onto the trunk 2009-10-25 05:51:56 +00:00
Greg Landrum
ad86cdde70 update test structure 2009-10-02 10:14:56 +00:00
Greg Landrum
2a117553b1 get geometry tests working on mac and include them in the default build 2009-10-02 10:12:46 +00:00
Greg Landrum
53485592ca builds on windows with visual studio; need to pass back to linux now 2009-10-01 13:35:48 +00:00
Greg Landrum
6caabd787e move these changes over to the windows side and try again there 2009-10-01 08:24:43 +00:00
Greg Landrum
76297b0fff builds and passes tests on linux 2009-09-28 11:02:18 +00:00
Greg Landrum
f0b288cfed big changes again (repeat the 979, 980 disaster on the correct branch) 2009-02-04 20:13:44 +00:00
Greg Landrum
8bf7a4c187 now all tests pass here as well 2009-02-03 05:26:10 +00:00
Greg Landrum
2580fbaaa2 this is probably a ways from done, but now at least we can run bjam under mingw without it immediately erroring out 2008-11-15 17:14:13 +00:00
Greg Landrum
89a34d1a39 get this building on Darwin; NOTE: this may not work on win or linux yet 2008-09-03 19:24:35 +00:00
Greg Landrum
0aa4cbbe10 fix sf.net bug 2071168 2008-08-24 09:24:44 +00:00
Greg Landrum
a8ea9cba40 Clean up includes so that this might build with the gcc 4.3 series. 
This still needs to be tested on win.
 2008-08-05 19:48:21 +00:00
Greg Landrum
79b8a77f93 get rid of those irritating POSIX_C_SOURCE warnings 2008-07-08 06:59:59 +00:00
Greg Landrum
a3e6cb057e this is a mass of cleanup stuff; mostly line endings 2008-07-07 13:21:24 +00:00
Greg Landrum
ac5a7d72c7 these are no longer needed 2008-07-07 06:36:34 +00:00
Greg Landrum
029e08d6b4 merge in the changes from the 64 bit port branch r703:717 2008-06-11 05:01:17 +00:00
Greg Landrum
8424d36830 get things building on windows. 2008-04-08 18:24:56 +00:00
Greg Landrum
d3aea154ef switch everything over to dynamic linking in order to try and solve 
the horrible cross-library exception handling mess on linux. This may well break things on windows, which
might want these things static. Regardless, even as it is, this should be considered experimental
 2008-04-08 10:24:57 +00:00
Greg Landrum
26a4124ad9 remove files for old build system 2008-02-20 17:06:59 +00:00
Greg Landrum
2dd27c168d small motion towards getting the boost.build stuff working on windows. 2008-02-06 05:39:56 +00:00
Greg Landrum
2b628bd27d remove a compiler warning 2008-01-04 07:19:23 +00:00
Greg Landrum
430a83bd96 merge in the jamfiles from the bjam branch; 
various and sundry minor code cleanups;
this probably does not yet build on windows... that is next
 2007-11-23 15:55:30 +00:00
Greg Landrum
47d47a49d3 remove vestiges of old windows build system 2007-07-31 17:09:53 +00:00
Greg Landrum
1bc6242411 we were not using this, and it would not compile on windows. This now compiles and tests ok. 
those grapes were probably sour anyway.
 2007-07-10 20:16:29 +00:00
Greg Landrum
d6453483e9 make PointND pickleable; this needs to be tested on windows still 2007-07-10 18:59:38 +00:00
Greg Landrum
08a7315c4e Embedder: reformatting 
Geometry: fixes to PointND and its python wrapper.
 2007-07-09 05:31:32 +00:00
Greg Landrum
76aa6c6e62 Another subshape optimization 2007-05-16 15:14:53 +00:00
Greg Landrum
9ace7dc0da these functions are primarily useful for implementing Subshape, but moving them out of Python makes a HUGE difference in the runtime of subshape 2007-05-16 09:40:30 +00:00
Greg Landrum
8b3de2e02e Fix and test sf.net bug 1719831 (http://sourceforge.net/tracker/index.php?func=detail&aid=1719831&group_id=160139&atid=814650) 
Cleanup similar issues in UniformGrid3D

MolOps.cpp: docs patch
 2007-05-16 08:14:44 +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
0a80d8a9a2 support operator&=, operator|=, operator+=, and operator-= on UniformGrid3D objects (python and C++) 2007-03-24 14:55:29 +00:00
Greg Landrum
516132ba07 getStorage was declared but never defined 2007-03-19 05:28:39 +00:00
Greg Landrum
8272de5b99 reformatting 2007-03-16 06:06:39 +00:00
Greg Landrum
112ee00b59 this should teach me to be more careful when checking code in first thing in the morning 2007-01-30 17:49:43 +00:00