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
efc18e9aa5
So many languages, so many comment styles
2015-09-10 21:58:15 +00:00
Brian Kelley
a82cda21a9
Link boost statically
2015-09-10 16:01:18 -04:00
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
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
895668e610
changes to the SWIG wrappers to get them working on windows
2015-04-15 05:32:06 +01:00
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
Nadine Schneider
5d963846b8
merge
2015-04-10 09:44:18 +02:00
Greg Landrum
2cad2e05aa
update expected results in java
2015-04-10 09:29:26 +02:00
Riccardo Vianello
7479059777
Code/RDBoost/Exceptions.h moved to Code/RDGeneral
2015-03-16 23:06:50 +01:00
Riccardo Vianello
e6a1327822
Code/RDBoost/Exceptions.h moved to Code/RDGeneral
2015-03-16 21:40:40 +01:00
Greg Landrum
c1704daccd
support supplying highlight radii
2015-03-04 07:21:03 +01:00
Greg Landrum
5998919b0b
Merge remote-tracking branch 'origin/master' into NewCanonicalization_24July2014
2015-02-11 13:46:20 +01:00
Greg Landrum
250ebffee5
cleanup the SWIG wrappers for the MolDraw2D a bit
2015-02-08 05:34:44 +01:00
Greg Landrum
c3751181b1
add a couple SVG tests to the java wrappers
2015-02-06 03:21:04 +01:00
Greg Landrum
f2e261c2f6
add internal stringstream support to MolDraw2DSVG
2015-02-06 03:15:24 +01:00
Greg Landrum
d4c0991cc2
Merge remote-tracking branch 'origin/master' into NewCanonicalization_24July2014
2015-02-04 08:02:42 +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
6d7b2b0914
merge with master
2015-01-22 06:30:51 -05:00
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
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
