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
4fc6a95ae9
"Fix" a problem with modern versions of boost and old versions of SWIG
2014-08-10 07:28:37 +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
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
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
14314b01ad
add cmake configure variable to make multi-threaded stuff optional
2012-12-17 04:07:20 +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
dafff3bcaf
stop including our own std_vector.i, instead just extend the one provided with swig; duplicate the std_list file into the csharp wrapper in case it ends up needing to be different
2012-11-21 16:11:16 +00:00
Greg Landrum
f8c1999207
update build system to work with boost v1.51
2012-10-26 03:48:04 +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
...
NOTE: this changes the ordering of bonds in molecules with branches.
2012-08-28 04:01:49 +00:00
Greg Landrum
3a3b582d28
clean up + add support for D and T in molecular formula
2012-07-27 06:16:45 +00:00
Greg Landrum
e64b035f16
update java tests
2012-06-29 03:55:18 +00:00
Greg Landrum
03ecdbc1cc
fix and test issue 3525000
2012-05-09 13:13:46 +00:00
Greg Landrum
bbde03e9d6
fix and test issue 3524949
2012-05-09 03:19:30 +00:00
Greg Landrum
1b26ee2f87
at this point all tests pass
2012-04-21 06:01:14 +00:00
Greg Landrum
bb4acb5495
merge with the trunk rev1977
2012-02-26 19:19:16 +00:00
Greg Landrum
3e86211806
another test
2012-02-26 10:17:07 +00:00
Greg Landrum
aeaf84e4cb
work on getting the stuff in java
2012-02-26 10:05:44 +00:00
Greg Landrum
b205d287da
more windows building fixes
2012-02-25 10:38:14 +00:00
Greg Landrum
92a17d9f98
get the dependencies for the swig wrappers right too
2011-12-28 07:25:57 +00:00
Greg Landrum
2575bfbfb6
initial addition of avalontoolkit support
2011-12-23 06:17:39 +00:00
Greg Landrum
5e49aacd06
fix and test issue 3434271
2011-11-07 05:08:35 +00:00
Greg Landrum
c6f08a7522
add support for a diversity picker to java wrapper
2011-10-08 12:59:40 +00:00
Greg Landrum
c757ea64b6
add support for replacements in smiles and smarts.
...
remove SmilesToMol and SmartsToMol from RDKFuncs (they leaked)
remove useless wrapper file (SmilesParseOps.i).
2011-07-07 05:45:31 +00:00
Greg Landrum
acbc80ef73
sync with trunk. add inchi support to java wrapper.
2011-06-29 04:42:05 +00:00
Greg Landrum
37c342046a
add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java
2011-04-18 10:11:09 +00:00
Greg Landrum
0d160c48f8
additional functionality required by the knime nodes
2011-04-12 10:09:41 +00:00
Greg Landrum
800a4c2149
additional functionality required by the knime nodes
2011-04-12 10:07:52 +00:00
Greg Landrum
c7ef21088b
add initial version of new swig wrappers
2011-04-07 05:22:00 +00:00
