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AlternateValence_21Nov2012
Commit Graph

1323 Commits

Author SHA1 Message Date
Greg Landrum
cdaaed4d56 sync back to trunk 2013-01-13 10:15:55 +00:00
Greg Landrum
2cbcfd8529 get windows build working 2013-01-13 03:49:54 +00:00
Greg Landrum
2a235f601c release notes update, build system tweak 2013-01-12 07:33:33 +00:00
Greg Landrum
c48045c909 efficiency 2013-01-11 04:01:21 +00:00
Greg Landrum
fccbe02ce4 fix sf.net issue282 2013-01-11 03:39:33 +00:00
Greg Landrum
b38e995028 add the option to show stack traces with invariant errors 2013-01-10 05:12:28 +00:00
Greg Landrum
7610e1e6f5 additional help for sf.net issue 275 2013-01-10 05:10:40 +00:00
Greg Landrum
8890ecb792 initial fix and test for issue 281; 
this introduces some new shift/reduce warnings, so it is probably worth looking through
the parse in some detail again at some point to make sure there are not any hidden problems.
 2013-01-10 04:45:22 +00:00
Greg Landrum
bd2ada6202 support connectivity descriptors in the cartridge 2013-01-10 04:36:01 +00:00
Greg Landrum
15a91f9706 make descriptor definition easier 2013-01-10 04:14:41 +00:00
Greg Landrum
37fe50c87a initial steps towards improved bfp indices in the cartridge 2013-01-10 04:14:15 +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
e599ceca3c typo fix 2013-01-10 03:42:23 +00:00
Greg Landrum
052b87564c add one more test for issue 275 2013-01-09 13:12:27 +00:00
Greg Landrum
8ac59a261a continuation of cleanup from issue 279 [follow up from rev2355] 2013-01-09 04:11:15 +00:00
Greg Landrum
1b2bcd38dc get draw demo working when cairo is not installed 2013-01-08 20:14:58 +00:00
Greg Landrum
5e402f12ba fix possible overflow 2013-01-08 20:12:40 +00:00
Greg Landrum
7c9f658bb3 typo 2013-01-08 20:10:35 +00:00
Greg Landrum
73f8b2422c get the build working on the mac 2013-01-08 20:09:37 +00:00
Greg Landrum
03ef0e6f1b Add support for merging recursive queries on the C++ side 
(contribution from Sereina Riniker)

A pure Python version of this was in the tutorial material from the RDKit UGM.
 2013-01-08 15:13:01 +00:00
Greg Landrum
05840816cd Add Rogot Goldberg and AllBit similarity to C++ and the python wrapper. 
(contribution from Sereina Riniker)
 2013-01-08 15:10:51 +00:00
Greg Landrum
e55d73fa57 fix and test sf.net issue 280. 2013-01-08 12:56:24 +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
772ef9199b fix and test sf.net issue 277; 2013-01-06 11:04:01 +00:00
Greg Landrum
4b69859f07 fix sf.net issue 276 2013-01-01 12:56:34 +00:00
Greg Landrum
586651341d docs fix 2012-12-31 11:57:43 +00:00
Greg Landrum
bae718e341 at this point all non-Python, non-Java tests pass 2012-12-26 12:23:19 +00:00
Greg Landrum
a4129c912a testChemTransforms works 2012-12-26 11:51:35 +00:00
Greg Landrum
6a7d998a8c graphmoltestPickler and MolOps test passing 2012-12-23 15:28:34 +00:00
Greg Landrum
f6b6af8a54 backup commmit 2012-12-23 07:48:16 +00:00
Greg Landrum
9bf1d492ed smaTest1 now passes 2012-12-23 06:26:20 +00:00
Greg Landrum
3ced784804 smiTest1 now passes 2012-12-23 06:14:56 +00:00
Greg Landrum
9965b3b0ef passes molops test; 
failing:
The following tests FAILED:
 16 - graphmoltestPickler (OTHER_FAULT)
 19 - smiTest1 (OTHER_FAULT)
 20 - smaTest1 (OTHER_FAULT)
 21 - fileParsersTest1 (OTHER_FAULT)
 25 - testMol2ToMol (OTHER_FAULT)
 28 - testChemTransforms (OTHER_FAULT)
 41 - testSLNParse (OTHER_FAULT)
 2012-12-23 06:06:15 +00:00
Greg Landrum
d0778ecb8c sync with trunk 2012-12-22 03:42:58 +00:00
Greg Landrum
68e370d581 initial pass at a fix for sf.net issu275 2012-12-18 17:16:06 +00:00
Greg Landrum
bef74c1c81 initial support for reading query files. Python wrapper still needs to be done. 2012-12-17 10:28:35 +00:00
Greg Landrum
57572918de add initial support for addRecursiveQueries to ChemTransforms. 
active and tested in C++ and python, in the SWIG wrapper but untested.
still needs linux and windows builds.
 2012-12-17 09:06:02 +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
3eb951c3dc optional use of popcount and sse4.2 2012-12-16 11:22:34 +00:00
Greg Landrum
e60d373f38 boost_system no longer required 2012-12-16 06:41:06 +00:00
Greg Landrum
0ea6d0ce33 remove support for versions of postgresql <9.1 2012-12-16 06:40:46 +00:00
Greg Landrum
f390b35580 sync back to trunk 2012-12-16 04:36:50 +00:00
Greg Landrum
50bc499c20 fix for sf.net bug 274 2012-12-15 03:29:03 +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
b6a26aca44 fix and test sf.net issue273 2012-12-12 09:10:05 +00:00
Greg Landrum
5324c9c783 fix and test sf.net issue 272 2012-12-12 04:39:55 +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
3f6d82a4d1 start to take a swing at the locale problem; this still needs testing on non-linux 2012-12-12 03:24:54 +00:00