Commit Graph

15 Commits

Author SHA1 Message Date
Greg Landrum
e8c46ca2a9 Fix/github1810 (#1811)
* Fixes #1810
There's still a problem with stereo atoms (see the commented out test),
but this takes care of the basics and that's up next.

* clean up that last problematic bit.
Still needs all tests to run

* this seems to be a necessary workaround for problems with VS2017.
It's a bit ugly, but shouldn't have any performance impact, so I'm not
going to get too worked up.

* This set of changes alters what we get for some of the InChI test cases.
Adjust for that.
2018-04-11 04:48:16 +02:00
Greg Landrum
650ad9e4f3 Add MolToInchiKey function() (#1784) 2018-03-23 15:54:06 -04:00
Greg Landrum
108d84ab1e Switch from boost::thread to std::thread (#1745)
* boost::thread mostly gone... still need to get rid of once
everything compiles

* replace boost::call_once

* remove link-time dependency on boost::thread

* first pass at using async

* switch to using async everywhere
2018-02-22 03:43:07 +01:00
Greg Landrum
4160d20fdc Fixes github #1572 (#1573)
* Fixes #1572
initial pass

* one more cleanup; adjust expected results for the python unit tets
2017-09-15 12:59:26 -04:00
Greg Landrum
954411f9ea Fixes #614 2015-09-20 04:26:08 +02:00
Greg Landrum
3937182db7 Fixes #562 2015-08-13 13:54:23 +02:00
Greg Landrum
26db26e931 add a final test for #437 2015-04-19 06:21:38 +02:00
Greg Landrum
ca0c495676 this is the fix for #437
inchi tests now pass, the rest still need to be checked
2015-02-20 06:27:13 +01:00
Greg Landrum
170205afe5 Fixes #296 2014-08-14 05:38:17 +02:00
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
f467bdad9a fix problem caused by github-8 fix 2013-03-14 06:23:13 +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
6cfd347eaf make the inchi code thread safe 2012-03-10 05:40:53 +00:00