pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00
Code Issues Packages Projects Releases Wiki Activity
3,209 Commits 44 Branches 202 Tags
bc96ccdf1b27713d7c700f774624fa50fd21820c
Commit Graph

111 Commits

Author SHA1 Message Date
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
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
5ce9c06d68 initial pass at adding pdb support into the swig wrappers 2013-10-11 05:51:01 +02:00
Greg Landrum
3fd5df8a22 remove USR references from SWIG wrappers 2013-10-08 05:48:40 +02:00
Greg Landrum
0b83ef0097 get java tests working 2013-09-24 07:55:11 -04:00
Greg Landrum
c7e126b18b Merge branch 'ptosco-MMFF' 
Conflicts:
	Code/GraphMol/Descriptors/USRDescriptor.cpp
 2013-09-21 14:44:18 +02:00
Greg Landrum
98f7f82437 get the java wrappers building with USR; testing code is still required 2013-09-19 07:23:48 +02:00
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
02fda45efe fixes greglandrum/rdkit#32 2013-05-17 05:15:17 +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
8f736a26a0 plug a fingerprint core leak in the SWIG wrappers 2013-03-29 17:17:08 +00:00