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Commit Graph

72 Commits

Author SHA1 Message Date
Brian Kelley
8a66860d74 Updated docs 2015-09-10 11:34:41 -04:00
Brian Kelley
2d9a1c6791 Use class based Deserialize method 2015-09-10 08:18:24 -04:00
Brian Kelley
d16df573a8 Fix Serialize/Deserialze 2015-09-10 08:01:37 -04:00
Brian Kelley
5f62a5f62f Properly use shared_ptrs 2015-09-09 16:49:08 -04:00
Brian Kelley
d03656c56e Add getMatches interface 2015-09-09 10:54:03 -04:00
Brian Kelley
8ccb583dc0 Add serialization check 2015-09-04 09:11:19 +02:00
Brian Kelley
84c8e7df32 Add initial version of swig wrapper 2015-09-03 16:35:23 +02:00
Brian Kelley
7240f92ab5 Add First pass at Java FilterCatalog wrapper 2015-09-03 14:55:06 +02:00
Greg Landrum
96e86036fe add basic java tests 2015-08-23 06:57:43 +02:00
Greg Landrum
d778060bcf Merge branch 'master' into mol_hash_and_fmcs_Feb2015 2015-04-11 06:44:22 +02:00
Alexander Savelyev
b0177a4ea1 restore java and python wrappers. New parameter (matchChiralTag) was added. New function findFMCS_P() receives json parameters 2015-04-10 16:24:58 +03:00
Greg Landrum
2cad2e05aa update expected results in java 2015-04-10 09:29:26 +02:00
Greg Landrum
c3751181b1 add a couple SVG tests to the java wrappers 2015-02-06 03:21:04 +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
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
7cb35fd5a4 Fixes #397 2014-12-09 06:39:33 +01:00
Greg Landrum
23c56924fc Merge branch 'master' into fmcs_port_21Feb2014 2014-08-24 06:27:59 +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
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
296bbfb65b Fixes #228 2014-03-05 05:48:17 +01:00
Greg Landrum
e82d0b5b00 Finish #173 2013-12-06 03:43:13 +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
Greg Landrum
d5fac5501b add basic support for O3A to Java wrapper 2013-10-12 16:54:49 +02:00
Greg Landrum
40908a43da mmff into SWIG wrapper. first tests 
note: these changes remove some direct ff-manipulation functionality that was
present previously
 2013-10-12 16:24:18 +02:00
Greg Landrum
21393521a3 first java wrappers of pdb stuff 2013-10-11 18:06:09 +02:00
Greg Landrum
0b83ef0097 get java tests working 2013-09-24 07:55:11 -04:00
Greg Landrum
88a4b03b20 get swig wrapper building again 2013-09-19 02:01:29 +02:00
Greg Landrum
86b9e6b089 Fixes #72 2013-08-25 06:36:10 +02:00
Greg Landrum
5369d1ffc9 fix builds of SWIG wrappers 2013-06-01 18:09:47 +02:00
Greg Landrum
f98053faaf add chem transforms test 2013-04-17 03:52:26 +00:00
Greg Landrum
56de45a9e3 add and test support for BRICS in the cartridge 2013-04-15 15:04:03 +00:00
Greg Landrum
92739e6882 add Java wrapper support for MACCS keys 2013-02-09 16:55:59 +00:00
Greg Landrum
1798d82986 support the connectivity descriptors in the java wrapper 2013-01-10 03:47:37 +00:00
Greg Landrum
483383c4a2 support the connectivity descriptors in the java wrapper 2013-01-10 03:44:32 +00:00
Greg Landrum
14314b01ad add cmake configure variable to make multi-threaded stuff optional 2012-12-17 04:07:20 +00:00
Greg Landrum
7f295847f1 add another test 2012-12-14 07:55:01 +00:00
Greg Landrum
f14e02e831 add a bit more detailed avalon fingerprinter test 2012-12-14 07:28:34 +00:00
Greg Landrum
dafff3bcaf stop including our own std_vector.i, instead just extend the one provided with swig; duplicate the std_list file into the csharp wrapper in case it ends up needing to be different 2012-11-21 16:11:16 +00:00