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3,095 Commits 44 Branches 202 Tags
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Commit Graph

95 Commits

Author SHA1 Message Date
Greg Landrum
cd03d877fb Fixes #337 2014-10-04 14:44:42 +02:00
Greg Landrum
c0bf384832 Fixes #290 2014-07-12 08:20:31 +02:00
Greg Landrum
6b26036f6a Fixes #269 2014-05-23 08:26:26 +02:00
Greg Landrum
f5cf3322fe code cleanup: removing compiler warnings 2014-05-08 06:06:07 +02:00
Greg Landrum
601c21f19d Fixes #189 2014-03-13 05:23:56 +01:00
Greg Landrum
75be63fd6b merge with trunk 2014-02-09 05:00:18 +01:00
Greg Landrum
0839cf41ad Fixes #210 2014-02-03 05:25:27 +01:00
Greg Landrum
deed4a9acf Merge branch 'Issue194_V3000MolWriter' 
Conflicts:
	Code/GraphMol/Chirality.cpp
	Code/GraphMol/FileParsers/test1.cpp
 2014-01-22 07:07:27 +01:00
Greg Landrum
aab11535e8 Fixes #196 2014-01-16 02:07:03 -05:00
Greg Landrum
f653e9e961 more isotope fixing 2014-01-08 06:51:48 +01:00
Greg Landrum
4b72d1b153 add (non-standard) handling of R groups to v3k mol parser 2014-01-08 05:22:15 +01:00
Greg Landrum
3fe2e13afd support forcing V3000 writing and kekulization in the SDWriter 
Fixes #174
 2013-12-30 06:58:48 +01:00
Greg Landrum
0b8bd3079d fix isotope handling in V3K 2013-12-28 07:37:52 +01:00
Greg Landrum
9e91538d64 get rgroups working 2013-12-25 08:18:44 +01:00
Greg Landrum
b45423be3e rename makeAtomNumEqualsQuery() to makeAtomNumQuery() 2013-12-14 09:14:57 +01:00
Greg Landrum
ae14fa3bd9 add support for the ZCH and HYD elements in mol files 2013-12-07 17:40:04 +01:00
Greg Landrum
12ecae962e merge 2013-12-07 10:51:19 +01:00
Greg Landrum
60a68669da remove more clang warnings 2013-12-02 04:46:46 +01:00
Greg Landrum
3b0c72c4bf initial pass at ZBO support. 
does not yet handle the HYD and ZCH lines
 2013-11-30 06:58:03 +01:00
Greg Landrum
1acae67cba Merge branch 'master' into PDB_29September2013 2013-10-08 05:51:57 +02:00
Greg Landrum
e51d2c1020 Fixes #118 2013-10-05 16:19:02 +02:00
Greg Landrum
937ee9f60a add in-place form of removeHs() 2013-10-04 07:19:01 +02:00
Greg Landrum
2546ea0d7a Fixes #82 2013-08-23 09:18:04 +02:00
Greg Landrum
8c70417690 Fixes #88 2013-08-21 20:45:54 +02:00
Greg Landrum
d80ab78f70 initial pass at this 2013-07-15 17:04:15 +02:00
Greg Landrum
c36547010a Fix #64 2013-07-09 05:40:55 +02:00
Greg Landrum
581695da0f support R values greater than 9 in ctabs 2013-07-04 08:21:13 +02:00
Greg Landrum
8ac59a261a continuation of cleanup from issue 279 [follow up from rev2355] 2013-01-09 04:11:15 +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
b6a26aca44 fix and test sf.net issue273 2012-12-12 09:10:05 +00:00
Greg Landrum
a5baf0239b more on the locale problem; this still needs testing on non-linux 2012-12-12 04:20:14 +00:00
Greg Landrum
33d571850d support skip lines in ctabs; 
get sdf property lines that contain only white space working
 2012-10-10 10:16:13 +00:00
Greg Landrum
4a3933ed00 fix and test Issue 3557675 2012-08-15 04:21:33 +00:00
Greg Landrum
e16b345d8b fix and test issue 3525673 2012-05-12 05:31:54 +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
207b1c181b fix and test issue 3482695 2012-02-02 03:28:48 +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
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
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
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
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
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
3b3d44db16 remove exe property from source files 2011-01-13 04:22:56 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00