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Commit Graph

188 Commits

Author SHA1 Message Date
Greg Landrum
4536db1630 document the known remaining failure point 2012-05-09 14:54:27 +00:00
Greg Landrum
4b40a7d3f4 a bit more robustification around issue 3525000b 2012-05-09 13:41:22 +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
e7d25d7973 tests passing except reactions 2012-04-21 04:40:55 +00:00
Greg Landrum
162662186d not working yet 2012-04-19 06:15:40 +00:00
Greg Landrum
c6aefe9912 fix and test issue 3514824 2012-04-10 04:14:52 +00:00
Greg Landrum
ee95f8ba65 fix and test issue 3484552 2012-02-05 07:27:01 +00:00
Greg Landrum
207b1c181b fix and test issue 3482695 2012-02-02 03:28:48 +00:00
Greg Landrum
c2f5a25516 don't show line numbers twice 2012-01-29 12:18:56 +00:00
Greg Landrum
51991c7619 add line numbers to all error messages/warnings from ctab parsing 2012-01-29 08:41:30 +00:00
Greg Landrum
274a083557 fix issue 3480790 2012-01-28 06:04:42 +00:00
Greg Landrum
dbd78604c8 fix and test issue 3477283 
add a new option for ctab parsing to cause the parser to be less strict about
  errors in the file syntax.
 2012-01-22 09:40:54 +00:00
Greg Landrum
dd0f3fb5f3 lots of cleanup and refactoring 2011-11-19 14:15:31 +00:00
Greg Landrum
839104b2d0 forward progress; basic function is there; tests pass on the mac 2011-11-19 13:20:08 +00:00
Eddie Cao
a7ff9b3407 fix a bug that causes rdkit to hang when reading certain SD files not ending with a new line 2011-11-15 17:58:18 +00:00
Greg Landrum
510f68b102 initial pass at fixing issue 3432136 2011-11-03 04:13:02 +00:00
Greg Landrum
82129c3e13 fix and test Issue3399798 2011-08-30 09:13:07 +00:00
Greg Landrum
59c05266b7 fix and test issue 3392107. Add first pass at being able to write atom list queries to mol files 2011-08-16 06:03:27 +00:00
Greg Landrum
0797140488 fix a problem with stream state that occurs with g++ 4.6.0 (report and patch from Riccardo V.) 2011-08-15 05:40:34 +00:00
Greg Landrum
d512e49fff partial solution to the chiral phosphorus problem 2011-07-28 05:22:55 +00:00
Eddie Cao
adbd5c7b18 Several InChI generation fixes, including perchloric acid, isotopic property, chirality loss, stereoany 2011-07-25 06:41:47 +00:00
Greg Landrum
f6ff447b0b fix and test issue 3376319 
NOTE: the R/S labels that one gets for phosphates do not match those from chemdraw/marvin
 2011-07-23 16:53:04 +00:00
Greg Landrum
8b077509e9 another piece of Issue3375684 2011-07-23 04:47:17 +00:00
Greg Landrum
67eccc1620 fix and tests Issue3375684 2011-07-23 03:49:36 +00:00
Greg Landrum
951f4b7fd3 fix and tests sf.net issue3375647 2011-07-22 15:53:05 +00:00
Greg Landrum
f61d48cadf add some of the inchi rules for ignoring mol file stereochemistry 2011-07-22 14:21:39 +00:00
Greg Landrum
10cb677b33 fix and test Issue3374639 2011-07-22 10:55:40 +00:00
Greg Landrum
c7a9903e41 fix and test issue 3359739 2011-07-09 04:46:55 +00:00
Greg Landrum
739a989617 improve error message 2011-07-09 03:22:24 +00:00
Greg Landrum
d34f3dd6b2 do isotope work relative to the most common isotope 2011-07-01 04:34:14 +00:00
Greg Landrum
9316758cec improved handling of isotope specifications (still definitely not optimal) 2011-07-01 03:42:35 +00:00
Greg Landrum
1df2618213 fix and test issue 3316600 2011-06-15 05:34:15 +00:00
Greg Landrum
f0c0a060a2 fix and test Issue 3313540 2011-06-10 03:27:46 +00:00
Greg Landrum
a7cbd1a818 better fix for sf.net issue 3313539 2011-06-09 05:30:45 +00:00
Greg Landrum
deae1affcb provisional fix and test sf.net issue 3313539 2011-06-08 05:18:14 +00:00
Greg Landrum
5f85129f22 initial support for clang 
this is minor build-system variations and some code cleanup
the python wrapper still needs cleanup and 
the sln stuff doesn't work at all under clang due to weirdness with boost::regex
 2011-05-25 19:40:31 +00:00
Greg Landrum
cbebed9e0d fix and test sf.net issue 3299878 2011-05-11 05:31:39 +00:00
Greg Landrum
8734dc86c8 cleanup 2011-03-30 03:28:35 +00:00
Greg Landrum
2ffaa92cf7 fix and test issue3228150; 
note that as part of these changes MolToSmiles and MolToSmarts no longer have
side effects on the original molecule.
 2011-03-26 06:51:50 +00:00
Greg Landrum
5c14f36de7 partial fix for Issue3228150 2011-03-25 03:26:03 +00:00
Greg Landrum
e953f540c8 remove a compiler warning 2011-03-08 03:59:32 +00:00
Greg Landrum
3b3d44db16 remove exe property from source files 2011-01-13 04:22:56 +00:00
Greg Landrum
e703428743 canonicalization test connected with issue 3154208 2011-01-11 05:12:19 +00:00
Greg Landrum
5592e31464 initial fix and tests for issue 3154208 2011-01-10 07:11:44 +00:00
Greg Landrum
b993f89afe remove the bjam-based build system 2010-09-27 03:54:07 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
5cc9d6ddeb fixes and tests for two isotope-related problems: 
1) issue 3073163
2) incorrect calculation of AMW with isotopes present
 2010-09-22 13:26:30 +00:00
Greg Landrum
116c036c07 doc updates for writers to indicate that "-" writes to stdout; 
rename computedProps property to __computedProps
 2010-09-19 13:13:10 +00:00
Greg Landrum
4db8233db6 sync with trunk 2010-09-10 05:12:41 +00:00