Greg Landrum
db0db2e4e4
expose FPS functions to java; add tests for that ( #897 )
2016-05-02 14:39:48 -04:00
Brian Kelley
f26b53067e
Exposes NumRotatableBondsOptions to java, adds tests
2016-03-17 10:14:20 -04:00
Brian Kelley
f1ca9e6115
Merge pull request #791 from greglandrum/feat/lazy_picker_for_java
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Add a bit more control over the lazy MaxMin picker to the java layer
2016-03-01 23:47:40 -05:00
Brian Kelley
a779d5bcfd
Add test for addDummyAtoms==false flag
2016-02-27 13:26:35 -05:00
Brian Kelley
8c2aca2dcd
Exposes reduceProductToSideChains to Java
2016-02-27 09:53:56 -05:00
Greg Landrum
6002415bd2
add the useCache option to the java wrappers;
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add tests for the MaxMin picker to the java wrappers
2016-02-26 08:07:03 +01:00
Greg Landrum
1c730b489e
fix a typo, cleanup some (but not all) whitespace
2016-02-17 18:09:59 +01:00
Greg Landrum
27a267bd6c
Fixes #781
2016-02-17 16:19:01 +01:00
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
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getResonanceSubstructMatches()
- added a few tests
2015-11-02 22:45:41 +00:00
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
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
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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
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- 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
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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
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NOTE: this changes the ordering of bonds in molecules with branches.
2012-08-28 04:01:49 +00:00
