Riccardo Vianello
95f60d21bc
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00
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
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
Greg Landrum
405702d138
add support for MQN descriptors. Need testing here still
2013-02-23 11:56:49 +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
57572918de
add initial support for addRecursiveQueries to ChemTransforms.
...
active and tested in C++ and python, in the SWIG wrapper but untested.
still needs linux and windows builds.
2012-12-17 09:06:02 +00:00
Greg Landrum
14314b01ad
add cmake configure variable to make multi-threaded stuff optional
2012-12-17 04:07:20 +00:00
