Paolo Tosco
7f71c7033d
- made the ResonanceMolSupplier really lazy, i.e. resonance structure
...
enumeration is only carried out when the user asks for a structure
or when the user explicitly request that calling the enumerate()
member function. This makes object creation fast and enables
calling getNumConjGrps(), getBondConjGrpIdx() and getAtomConjGrpIdx()
member function without incurring in the cost of necessarily
enumerating resonance structures
- fixed some int/unsigned int inconsistencies
- now bonds and atoms with do not belong to conjugated groups
get a -1 index
- added a few Python wrappers
- added a few tests
- removed unused variables from Code/GraphMol/ForceFieldHelpers/MMFF/Builder.cpp
- fixed ResonanceMolSupplier Java wrappers which were really broken
2015-11-03 14:57:56 +00:00
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
...
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.
...
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
...
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
