pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-06 22:39:55 +08:00
Code Issues Packages Projects Releases Wiki Activity
2,016 Commits 44 Branches 202 Tags
ca5edda7fb4ea9fd574d4300a6c4c2c535165aee
Commit Graph

901 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
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
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
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
fccbe02ce4 fix sf.net issue282 2013-01-11 03:39:33 +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
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
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
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
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
50bc499c20 fix for sf.net bug 274 2012-12-15 03:29:03 +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
Greg Landrum
7f888bd6b0 remove some compiler warnings; patch from Roger S 2012-12-08 03:48:41 +00:00
Greg Landrum
0c635ea239 add a couple extra rings and fix a typo 2012-12-04 10:54:44 +00:00
Greg Landrum
96760b37de fix and test sf.net issue 270 2012-12-04 07:13:08 +00:00