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5d963846b80693c0c3df2d3cc7a4cf3f32ea7a2c
Commit Graph

126 Commits

Author SHA1 Message Date
Nadine Schneider
5d963846b8 merge 2015-04-10 09:44:18 +02:00
Greg Landrum
2cad2e05aa update expected results in java 2015-04-10 09:29:26 +02:00
Riccardo Vianello
7479059777 Code/RDBoost/Exceptions.h moved to Code/RDGeneral 2015-03-16 23:06:50 +01:00
Riccardo Vianello
e6a1327822 Code/RDBoost/Exceptions.h moved to Code/RDGeneral 2015-03-16 21:40:40 +01:00
Greg Landrum
c1704daccd support supplying highlight radii 2015-03-04 07:21:03 +01:00
Greg Landrum
5998919b0b Merge remote-tracking branch 'origin/master' into NewCanonicalization_24July2014 2015-02-11 13:46:20 +01:00
Greg Landrum
250ebffee5 cleanup the SWIG wrappers for the MolDraw2D a bit 2015-02-08 05:34:44 +01:00
Greg Landrum
c3751181b1 add a couple SVG tests to the java wrappers 2015-02-06 03:21:04 +01:00
Greg Landrum
f2e261c2f6 add internal stringstream support to MolDraw2DSVG 2015-02-06 03:15:24 +01:00
Greg Landrum
d4c0991cc2 Merge remote-tracking branch 'origin/master' into NewCanonicalization_24July2014 2015-02-04 08:02:42 +01:00
Greg Landrum
a5548e6e26 initial support for an explicit MolDraw2DSVG object; bring the csharp wrappers somewhat up-to-date 2015-02-04 07:16:30 +01:00
Greg Landrum
6d7b2b0914 merge with master 2015-01-22 06:30:51 -05:00
Greg Landrum
9e8c4b24ba Merge pull request #412 from rdkit/new_drawing_Jan2015 
New C++ drawing code
 2015-01-20 02:37:03 -05:00
Greg Landrum
99a0a6dc79 add java tests 2015-01-19 23:17:32 +01:00
Greg Landrum
cddaf519cd switch to using MolDraw2D in the java wrapper 2015-01-13 07:20:13 +01:00
Greg Landrum
bc96ccdf1b Merge with master 2014-12-21 07:36:24 +01:00
Greg Landrum
7cb35fd5a4 Fixes #397 2014-12-09 06:39:33 +01:00
Greg Landrum
7fb24da423 merge with master 2014-09-21 21:06:40 +02:00
Riccardo Vianello
95f60d21bc python3 portability fixes for pandas and the ipython notebook 2014-09-11 23:49:45 +02:00
Greg Landrum
5d6b636b07 Merge branch 'master' into NewCanonicalization_24July2014 2014-08-24 10:46:22 +02:00
Greg Landrum
23c56924fc Merge branch 'master' into fmcs_port_21Feb2014 2014-08-24 06:27:59 +02:00
Greg Landrum
326fdc0463 Merge remote-tracking branch 'origin/master' into NewCanonicalization_24July2014 2014-08-21 05:08:56 +02:00
Schneider
8aac978f1b ChemReactions: Extented functionality of chemical reactions 
- Module to generate reaction fingerprints: structural FP for screening,
  difference FP for similarity search
- Add some utility functions to simplify handling of reactions
- Add new functionality to include agents in the reactions, some adaptions
  to parsers and writers had to be done
- Supports intra-bond breaks in products now
- Molecules with rxn role (atom property) can be parse as reaction now
 2014-08-19 13:08:11 +02:00
Greg Landrum
55ad544dde first pass at FMCS in the java wrappers, including a basic test. this is nowhere near done 2014-08-10 08:00:37 +02:00
Greg Landrum
c8582645b2 Merge branch 'master' into fmcs_port_21Feb2014 2014-08-10 07:29:09 +02:00
Greg Landrum
4fc6a95ae9 "Fix" a problem with modern versions of boost and old versions of SWIG 2014-08-10 07:28:37 +02:00
Greg Landrum
c37ddd908e first pass at adding fmcs to the swig wrapper (untested) 2014-08-10 07:08:58 +02:00
Greg Landrum
1bc77d9475 get these building again 2014-07-29 04:47:25 +02:00
Greg Landrum
b26a3808f7 do not include fragmentOnSomeBonds() in the SWIG wrappers 2014-07-03 05:05:12 +02:00
Greg Landrum
6e27eb3f1f remove some defs that were producing useless results anyway 
Fixes #277
 2014-06-29 15:39:29 +02:00
Greg Landrum
76188798a2 Fixes #285 2014-06-27 08:02:53 +02:00
Greg Landrum
3216435d73 Fixes #270 2014-05-24 06:16:52 +02:00
Greg Landrum
12fd90c3c5 add test for bond iterators 2014-05-22 10:32:46 +02:00
Greg Landrum
3d6d1e6bb8 add a leak test for the reaction swig wrapper; it is disabled by default 2014-05-03 07:55:39 +02:00
Greg Landrum
1d86b428e0 get the swig wrappers building. this required disabling the bitsSet version of the ctor for ExplicitBitVect 2014-04-12 07:12:09 +02:00
Greg Landrum
322762c1a8 add useSmiles support to java wrapper 2014-04-11 08:51:43 +02:00
Greg Landrum
296bbfb65b Fixes #228 2014-03-05 05:48:17 +01:00
Greg Landrum
93e2ef98b2 merge pull request #211 2014-02-12 04:13:44 +01:00
Greg Landrum
9f4471f872 more on #204 
A few other cleanups
 2014-02-06 06:43:28 +01:00
Toby Wright
40d4295a38 Added a stricter definition of rotatable bonds as a new function in the CPP, Python, Java and DB cartridges 2014-01-29 11:43:33 +00:00
Greg Landrum
c73792bb21 passing all tests 2014-01-24 05:16:56 +01:00
Greg Landrum
64f01f7506 sync with master 2013-12-06 03:56:07 +01:00
Greg Landrum
e82d0b5b00 Finish #173 2013-12-06 03:43:13 +01:00
Greg Landrum
49f9fa5408 patch a leak 2013-12-06 03:39:00 +01:00
Greg Landrum
d9bb54019c Fixes #157 2013-11-19 06:15:24 +01:00
Greg Landrum
c0dfdb00b1 Fixes #152 2013-11-19 06:15:13 +01:00
Greg Landrum
4bc59b863f aded swig output dir 2013-11-03 13:05:51 +01:00
Greg Landrum
7c4ead6d10 small changes in java wrappers 2013-10-23 08:09:18 +02:00
Greg Landrum
cdd096a616 fix a bad test filename 2013-10-18 01:31:46 -07:00
Greg Landrum
0639f0c3d4 Merge branch 'PDB_29September2013' 2013-10-16 05:35:12 +02:00