Greg Landrum
3db6d874ba
fix SWIG wrappers for the resonance mol suppliers
2015-11-04 05:29:50 +01:00
Paolo Tosco
ffa524c87b
- added SWIG Java wrappers for ResonanceMolSupplier and
...
getResonanceSubstructMatches()
- added a few tests
2015-11-02 22:45:41 +00:00
Greg Landrum
1aec53181d
add Int_List to SWIG wrappers
2015-10-12 07:34:57 +02:00
Greg Landrum
2cb414e639
Merge pull request #612 from bp-kelley/dev/filter-catalog-java-wrapper
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Dev/filter catalog java wrapper
2015-09-26 05:38:49 -04:00
Brian Kelley
fe3bbb8944
Merge branch 'dev/filter-catalog-java-wrapper' of https://github.com/bp-kelley/rdkit into dev/filter-catalog-java-wrapper
2015-09-24 11:11:25 -04:00
Brian Kelley
73e1790383
Add boost root for running java tests
2015-09-24 11:10:46 -04:00
Brian Kelley
0d75ecf847
Fix Boost_Serialization dependencies ordering - link as late as possible.
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Uses Greg's patch.
Issue: this links boost_serialization dynamically. This may make
it harder to distribute Knime nodes since we will now have
to distribute boost_serialization.so/.dylib.
2015-09-11 14:01:12 +00:00
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
Greg Landrum
f844c7348a
SWIG wrappers now require cmake 2.8 instead of 2.6
2015-09-04 10:35:27 +02:00
Gianluca Sforna
0edca4dac8
use system's junit when available
2015-09-04 10:17:21 +02:00
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
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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
