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47 Commits

Author SHA1 Message Date
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
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
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
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
f98053faaf add chem transforms test 2013-04-17 03:52:26 +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
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
b96cff10e8 fix and test sf.net issue 254 2012-09-23 10:13:46 +00:00
Greg Landrum
14e396c26d refactoring the SMILES parser to make it more efficient 
NOTE: this changes the ordering of bonds in molecules with branches.
 2012-08-28 04:01:49 +00:00
Greg Landrum
3a3b582d28 clean up + add support for D and T in molecular formula 2012-07-27 06:16:45 +00:00
Greg Landrum
e64b035f16 update java tests 2012-06-29 03:55:18 +00:00
Greg Landrum
03ecdbc1cc fix and test issue 3525000 2012-05-09 13:13:46 +00:00
Greg Landrum
bbde03e9d6 fix and test issue 3524949 2012-05-09 03:19:30 +00:00
Greg Landrum
1b26ee2f87 at this point all tests pass 2012-04-21 06:01:14 +00:00
Greg Landrum
3e86211806 another test 2012-02-26 10:17:07 +00:00
Greg Landrum
aeaf84e4cb work on getting the stuff in java 2012-02-26 10:05:44 +00:00
Greg Landrum
2575bfbfb6 initial addition of avalontoolkit support 2011-12-23 06:17:39 +00:00
Greg Landrum
5e49aacd06 fix and test issue 3434271 2011-11-07 05:08:35 +00:00
Greg Landrum
c757ea64b6 add support for replacements in smiles and smarts. 
remove SmilesToMol and SmartsToMol from RDKFuncs (they leaked)
remove useless wrapper file (SmilesParseOps.i).
 2011-07-07 05:45:31 +00:00
Greg Landrum
37c342046a add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java 2011-04-18 10:11:09 +00:00
Greg Landrum
800a4c2149 additional functionality required by the knime nodes 2011-04-12 10:07:52 +00:00
Greg Landrum
c7ef21088b add initial version of new swig wrappers 2011-04-07 05:22:00 +00:00