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67eccc16207e975e3bbcdda6254668d41e4e32ff
Commit Graph

949 Commits

Author SHA1 Message Date
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
955786ec8d add default arguments for morgan and featmorganfps 
add support for constructing molecules from ctabs
 2011-07-18 05:27:53 +00:00
Eddie Cao
fe75f9a5dc fix system inchi detection; system inchi takes precedence over local one 2011-07-12 00:16:28 +00:00
Greg Landrum
92533d95d5 expose the Cleanup() function 2011-07-11 03:03:54 +00:00
Greg Landrum
db63eca04c work to get the inchi code working with a pre-installed inchi library 2011-07-09 06:21:08 +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
c757ea64b6 add support for replacements in smiles and smarts. 
remove SmilesToMol and SmartsToMol from RDKFuncs (they leaked)
remove useless wrapper file (SmilesParseOps.i).
 2011-07-07 05:45:31 +00:00
Greg Landrum
84f2da3323 add inchi support to cartridge 2011-07-02 05:29:43 +00:00
Greg Landrum
dad3885839 fix and test sf.net issue 3349243 2011-07-02 04:25:59 +00:00
Greg Landrum
e2d9ed51b3 add svn props 2011-07-01 04:43:39 +00:00
Greg Landrum
d34f3dd6b2 do isotope work relative to the most common isotope 2011-07-01 04:34:14 +00:00
Greg Landrum
c552ad6afc add isotope info to depictions 2011-07-01 03:52:01 +00:00
Greg Landrum
9316758cec improved handling of isotope specifications (still definitely not optimal) 2011-07-01 03:42:35 +00:00
Greg Landrum
e92b467051 test cleanups 2011-07-01 03:12:18 +00:00
Greg Landrum
acbc80ef73 sync with trunk. add inchi support to java wrapper. 2011-06-29 04:42:05 +00:00
Greg Landrum
dd15020a0f remove use of a static variable that was causing problems with thread safety while writing smiles 2011-06-29 02:21:01 +00:00
Greg Landrum
62b4290b04 add some tests for adding and subtracting fingerprints 2011-06-20 09:33:53 +00:00
Greg Landrum
f0cd1b076e add a background fill 2011-06-20 04:06:14 +00:00
Greg Landrum
82dac76936 remove extra printing 2011-06-20 04:00:41 +00:00
Greg Landrum
762d4f42ac update now that orientation is in the drawing stream 2011-06-20 03:01:34 +00:00
Greg Landrum
c8995c1f54 experimental cairo support in C++ 2011-06-20 03:00:20 +00:00
Eddie Cao
79fdcdbb6f add licensing text; add svn property; revert change to versions.h 2011-06-16 19:50:23 +00:00
Eddie Cao
0a426db9d8 make InChI support optional 2011-06-16 19:31:48 +00:00
Greg Landrum
1df2618213 fix and test issue 3316600 2011-06-15 05:34:15 +00:00
Greg Landrum
dac565e485 add the ability to ignore atoms in the TT and AP fingerprints 2011-06-15 03:20:10 +00:00
Greg Landrum
f0c0a060a2 fix and test Issue 3313540 2011-06-10 03:27:46 +00:00
Greg Landrum
6568324650 better fix for sf.net issue 3313539 2011-06-09 05:31:46 +00:00
Greg Landrum
a7cbd1a818 better fix for sf.net issue 3313539 2011-06-09 05:30:45 +00:00
Greg Landrum
ed2b788c5d better fix for sf.net issue 3313539 2011-06-09 05:28:12 +00:00
Greg Landrum
deae1affcb provisional fix and test sf.net issue 3313539 2011-06-08 05:18:14 +00:00
Greg Landrum
cc45e65939 further clang cleanups 2011-05-27 03:29:56 +00:00
Greg Landrum
c9161554b9 clean up some compiler warnings from clang 2011-05-26 02:36:23 +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
faab610321 add string replacements to smiles and smarts parsers 2011-05-22 10:45:14 +00:00
Greg Landrum
cbd8928642 improve error reporting for smiles, smarts, and sln parsers 
(sf.net issue 3302363)
 2011-05-15 10:10:56 +00:00
Greg Landrum
cbebed9e0d fix and test sf.net issue 3299878 2011-05-11 05:31:39 +00:00
Greg Landrum
aa20e5eb68 start adding support for cpack; update copyright in license.txt 2011-05-09 03:39:40 +00:00
Greg Landrum
651edcd751 fix and tests issue 3295215 2011-04-30 03:15:46 +00:00
Greg Landrum
39dd461924 remove 2011-04-28 05:21:19 +00:00
Greg Landrum
329245396e sync with trunk 2011-04-26 04:04:59 +00:00
Greg Landrum
be57a10775 update cartridge build 2011-04-20 03:16:09 +00:00
Greg Landrum
24bbcec6fd typo 2011-04-18 11:27:41 +00:00
Greg Landrum
37c342046a add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java 2011-04-18 10:11:09 +00:00
Greg Landrum
0d160c48f8 additional functionality required by the knime nodes 2011-04-12 10:09:41 +00:00
Greg Landrum
800a4c2149 additional functionality required by the knime nodes 2011-04-12 10:07:52 +00:00
Greg Landrum
9ebc0a67d3 add 2011-04-08 02:48:25 +00:00