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201 Commits

Author SHA1 Message Date
Greg Landrum
f9ee84c7f3 robustify tests a bit more 2015-01-19 23:17:06 +01:00
Greg Landrum
c420171920 more on #408: add initial python wrapper and some crude tests 2015-01-19 23:16:57 +01:00
Greg Landrum
e345038b25 initial version of #408; more testing and addition to the wrappers needed 2015-01-19 23:16:47 +01:00
Greg Landrum
3193f88709 merged with trunk; this builds but it has not been tested at all 2014-11-30 06:33:56 +01:00
Greg Landrum
42dab414ee first pass 2014-11-13 06:23:46 +01:00
Riccardo Vianello
27ff7b6083 install the header file for the RDKit AvalonTools wrapper api 2014-10-26 18:05:50 +01:00
Greg Landrum
140183fec3 tell the InChI code not to generate aux info when it is definitely not being used 2014-10-23 06:30:24 +02:00
Richard West
2bb3dce26c Update URLs to InChI API after inchi-trust.org website redesign. 
Would be nice if these things were stable, eg. with DOIs, 
perhaps hosted on figshare, for example.
 2014-10-07 13:02:40 -04:00
Greg Landrum
15abf827c1 fix a typo in the avalontools tests 2014-10-04 04:33:31 +02:00
Greg Landrum
9fcb5d09a5 part of fixing #336 (when conformers are present, pass them through unmodified to the avalon toolkit) 2014-10-02 05:39:41 +02:00
Riccardo Vianello
95f60d21bc python3 portability fixes for pandas and the ipython notebook 2014-09-11 23:49:45 +02:00
Greg Landrum
326fdc0463 Merge remote-tracking branch 'origin/master' into NewCanonicalization_24July2014 2014-08-21 05:08:56 +02:00
Greg Landrum
e1f0e91619 Fixes: #240 2014-08-16 05:20:39 +02:00
Greg Landrum
170205afe5 Fixes #296 2014-08-14 05:38:17 +02:00
Greg Landrum
1bc77d9475 get these building again 2014-07-29 04:47:25 +02:00
Greg Landrum
5a7fce42d3 all tests passing on python3 2014-07-12 16:59:32 +02:00
Riccardo Vianello
3358ec5925 initial set of changes introducing python3 support 2014-06-17 18:26:41 +02:00
Greg Landrum
76bbcbf990 Merge remote-tracking branch 'origin/master' 2014-05-22 08:23:12 +02:00
Greg Landrum
c09e2c290d Fixes #207 2014-05-10 13:54:09 +01:00
Greg Landrum
ad8d97c257 update docs 2014-05-10 14:22:59 +02:00
Greg Landrum
a7e164f63e Merge remote-tracking branch 'origin/master' 2014-05-05 15:44:21 +02:00
Greg Landrum
b8586a75fe ensure the avalon tests pass on windows (note: this does require changes to the avalon toolkit source) 2014-05-01 09:56:16 +01:00
Greg Landrum
6bb981c4e2 Fixes #37 2014-05-01 07:16:03 +02:00
Riccardo Vianello
e7d71d869e replace backslashe chars in the path to the avalon source directory 
some backslash characters in native windows paths are misunderstood by cmake as escape sequences.
 2014-04-12 15:42:16 +02:00
Riccardo Vianello
a833ff836e install the header file for the rdkit inchi wrapper api 
support compiling the postgres cartridge with inchi support when building against an existing rdkit installation.
 2014-04-12 15:31:11 +02:00
Greg Landrum
5d97ac14a9 add functionality to grab struchk errors from the log 2014-02-06 13:54:58 +01:00
Greg Landrum
853e947b6e these tests are not yet valid 2013-11-18 05:30:18 +01:00
Greg Landrum
6c354852d1 small cleanups 2013-11-07 10:57:18 +01:00
Greg Landrum
937ee9f60a add in-place form of removeHs() 2013-10-04 07:19:01 +02:00
JP
ed95c50f6b Fixed inconsistent versions in InChI parts, documentation was refering 
to outdated 1.03 and download script was downloading 1.04.

Updated everything to point at latest, greatest and stable version (1.04).
 2013-09-09 18:33:58 +01:00
Greg Landrum
246e300784 Fixes #68 
Note that the molecules that are produced are still definitely
  not chemically sensible, but the InChI processing at least
  no longer hangs
 2013-08-09 05:50:39 +02:00
Greg Landrum
0407268aa8 Fixes #67 
this stereochemistry case is not correctly handled, but at least it
no longer generates a seg fault
 2013-07-21 17:51:44 -04:00
Greg Landrum
f97705c7f2 Fixes #40 2013-06-07 06:59:04 +02:00
Greg Landrum
0d5fc6c392 Fixes #44 2013-06-06 05:53:08 +02:00
Greg Landrum
d7d78f929a cleanups from Fedora review 2013-06-02 15:41:00 +02:00
Greg Landrum
1f38089eac fix github issue 21 2013-04-25 04:21:16 +00:00
Greg Landrum
b495babb97 fix problem caused by github-8 fix 2013-03-14 06:24:29 +00:00
Greg Landrum
f467bdad9a fix problem caused by github-8 fix 2013-03-14 06:23:13 +00:00
Greg Landrum
085ff8c96f get this working for molecules that have not be sanitized too 2013-02-14 04:07:48 +00:00
Greg Landrum
8ff0480194 fix and test github issue 3: problems with inchi generation 2013-02-13 03:33:52 +00:00
Greg Landrum
b82a6b29a6 another swing at sf.net issue 279. This one is somewhat more efficient 2013-01-08 05:35:03 +00:00
Greg Landrum
31c034b97c update tests to match expectations for v1.0 of the avalon tools 2012-11-21 03:50:17 +00:00
Greg Landrum
5e58c49d35 update tests to match expectations for v1.0 of the avalon tools 2012-11-18 05:26:14 +00:00
Greg Landrum
3ee4f223a8 update tests to match expectations for v1.0 of the avalon tools 2012-11-18 05:25:23 +00:00
Greg Landrum
b968d8c1d9 fix a bug with coordinate generation for rdkit mols with no conformations 2012-07-07 04:27:04 +00:00
Greg Landrum
39e08ad340 update inchi isotope behavior 2012-05-10 09:00:25 +00:00
Greg Landrum
e7d25d7973 tests passing except reactions 2012-04-21 04:40:55 +00:00
Greg Landrum
2b7632334f get gcc-4.1 builds working for older linux systems 2012-03-20 05:01:22 +00:00
Greg Landrum
4eb687b615 sync with trunk 2012-03-11 12:53:33 +00:00
Greg Landrum
6cfd347eaf make the inchi code thread safe 2012-03-10 05:40:53 +00:00