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ca5edda7fb4ea9fd574d4300a6c4c2c535165aee
Commit Graph

1330 Commits

Author SHA1 Message Date
Greg Landrum
ca5edda7fb fix and test problems with reading aromatic Si from smiles 
(github issue 5)
 2013-02-14 03:59:44 +00:00
Greg Landrum
13f49d1c87 add MACCS.h to headers list 2013-02-14 03:11:28 +00:00
Greg Landrum
0055652503 change MACCS pattern 20 to match all Si atoms 2013-02-12 05:03:52 +00:00
Greg Landrum
f1b9d1ed2a use the boost::flyweight pattern to get thread-safe initialization 2013-02-10 04:30:36 +00:00
Greg Landrum
357f41cc5f somewhat optimized version from Roger. 
get the return vector the right size.
note: this still is not thread safe.
 2013-02-10 04:18:19 +00:00
Greg Landrum
92739e6882 add Java wrapper support for MACCS keys 2013-02-09 16:55:59 +00:00
Greg Landrum
f16b517943 add cartridge support for MACCS fingerprints 2013-02-09 16:47:14 +00:00
Greg Landrum
f482bf63b3 add MACCS fingerprints to python wrapper 2013-02-09 16:12:04 +00:00
Greg Landrum
a597e0ac0a add C++ implementation of MACCS keys 
(contribution from Roger Sayle)
 2013-02-09 16:01:07 +00:00
Greg Landrum
0a1621e97d fix and initial tests for github issue 4 2013-02-09 07:26:49 +00:00
Greg Landrum
1224e03a70 committed that a bit early 2013-02-08 07:48:29 +00:00
Greg Landrum
a3242e5c24 get the code building with boost 1.53: remove bogus initializer for a boost::shared_array 2013-02-06 04:25:54 +00:00
Greg Landrum
c595c29cb2 add missing headers for "make install" 
fixes github issue 2
 2013-02-05 04:57:59 +00:00
Greg Landrum
ea42bf5465 BRICS-related bug fixes 2013-02-05 04:56:10 +00:00
Greg Landrum
be39e8198f allow Dicts to convert from string or char * to numeric types; 
this is the fix for issue288
 2013-02-04 04:51:51 +00:00
Greg Landrum
ed84596422 fix and test issue 285 2013-02-01 04:12:41 +00:00
Greg Landrum
a304cbab16 expose fragmentOnBRICS bonds to python 2013-01-31 04:55:05 +00:00
Greg Landrum
89398a10c2 make sure computed props get cleared 2013-01-31 04:54:28 +00:00
Greg Landrum
be669050a6 fix and test sf.net issue284 2013-01-31 04:03:04 +00:00
Greg Landrum
84d6ddb3f3 add fragmentOnBRICSBonds() 2013-01-30 06:31:06 +00:00
Greg Landrum
fa2b82b606 breaking all BRICS bonds now works 2013-01-29 16:22:27 +00:00
Greg Landrum
00655e7bd6 backup commit; may not build 2013-01-29 06:28:31 +00:00
Greg Landrum
d24cb67f54 remove usage of list.is_none(), which is not supported in older boost versions 2013-01-17 10:26:44 +00:00
Greg Landrum
225cc285fa add support for getting crippen atom type information more easily 2013-01-16 12:51:56 +00:00
Greg Landrum
904e34f47d add support for pre v9.1 versions of postgres back into the cartridge 2013-01-14 11:31:31 +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