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Commit Graph

68 Commits

Author SHA1 Message Date
Greg Landrum
b993f89afe remove the bjam-based build system 2010-09-27 03:54:07 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
052ec66542 cleanups: 
remove x bit from headers and sources;
remove a couple empty files from Code/GraphMol
 2010-09-08 04:25:57 +00:00
Greg Landrum
cb6cdb99b3 merge in a set of changes from Riccardo V. to install .h files as well; 
this needs more testing.
 2010-09-04 14:07:22 +00:00
Greg Landrum
20096c76a9 refactoring of the BitVect interface to make capitalization consistent 
w/ the rest of the RDKit. i.e.: SetNumBits -> setNumBits
 2010-05-30 15:15:46 +00:00
Greg Landrum
f49a9dbe66 documentation update 2010-01-25 07:00:16 +00:00
Greg Landrum
9727cffa61 make python wrappers and tests optional 2010-01-22 11:22:58 +00:00
Greg Landrum
c346a41951 get the tests working on windows. 2010-01-19 06:34:58 +00:00
Greg Landrum
53485592ca builds on windows with visual studio; need to pass back to linux now 2009-10-01 13:35:48 +00:00
Greg Landrum
76297b0fff builds and passes tests on linux 2009-09-28 11:02:18 +00:00
Greg Landrum
9cabf87374 remove vflib from Jamfiles 
remove const specifiers from return values in DataStructs
add initial pass at query-query matching for Atoms and Bonds
fix and test for sf.net issu 2738320
add Mol.AddRecursiveQuery() method to Mol
 2009-06-29 11:47:38 +00:00
Greg Landrum
1480eccb87 expose tanimoto similarity on SparseIntVects 2009-06-19 04:19:45 +00:00
Greg Landrum
423433a3e4 support Tversky similarity for SparseIntVects 2009-06-18 14:37:03 +00:00
Greg Landrum
f0b288cfed big changes again (repeat the 979, 980 disaster on the correct branch) 2009-02-04 20:13:44 +00:00
Greg Landrum
8bf7a4c187 now all tests pass here as well 2009-02-03 05:26:10 +00:00
Greg Landrum
b50e69b171 bad argument removed 2009-01-05 05:02:21 +00:00
Greg Landrum
5e15f07dee optimization 2008-12-11 16:11:24 +00:00
Greg Landrum
2580fbaaa2 this is probably a ways from done, but now at least we can run bjam under mingw without it immediately erroring out 2008-11-15 17:14:13 +00:00
Greg Landrum
89a34d1a39 get this building on Darwin; NOTE: this may not work on win or linux yet 2008-09-03 19:24:35 +00:00
Greg Landrum
4d49b70c4a code cleanups 2008-08-09 07:58:50 +00:00
Greg Landrum
a8ea9cba40 Clean up includes so that this might build with the gcc 4.3 series. 
This still needs to be tested on win.
 2008-08-05 19:48:21 +00:00
Greg Landrum
299689095a operator== and operator!= should be const; support unsigned SparseIntVects as well 2008-07-28 03:40:30 +00:00
Greg Landrum
ba8454586b initial version of Tversky similarity (feature request 2015633) along with a bit of refactoring 
http://sourceforge.net/tracker/index.php?func=detail&aid=2015633&group_id=160139&atid=814653
 2008-07-11 11:13:03 +00:00
Greg Landrum
c6caa47193 remove a compiler warning 2008-07-09 07:11:51 +00:00
Greg Landrum
013fbde5b6 finish cleaning up the base64 code and fixing a core leak; add a test as well 2008-07-09 06:46:26 +00:00
Greg Landrum
887cab543e not done with this change yet, but need to change machines 2008-07-09 05:59:47 +00:00
Greg Landrum
79b8a77f93 get rid of those irritating POSIX_C_SOURCE warnings 2008-07-08 06:59:59 +00:00
Greg Landrum
a3e6cb057e this is a mass of cleanup stuff; mostly line endings 2008-07-07 13:21:24 +00:00
Greg Landrum
ac5a7d72c7 these are no longer needed 2008-07-07 06:36:34 +00:00
Greg Landrum
940a9733b9 add operator== and operator!= to BitVects 2008-06-16 07:09:13 +00:00
Greg Landrum
029e08d6b4 merge in the changes from the 64 bit port branch r703:717 2008-06-11 05:01:17 +00:00
Greg Landrum
62cf27be2a this makes it build under windows 2008-04-25 03:36:31 +00:00
Greg Landrum
a6c1a64d1a remove some compiler warnings 
rearrange the argument ordering for the Dice similarity stuff so 
that it can be invoked the same as the other similarity metrics.
 2008-04-24 19:03:34 +00:00
Greg Landrum
213c2323bd add returnDistances support to the SparseIntVects too 2008-04-24 12:06:29 +00:00
Greg Landrum
10faff5964 add "distance" support; some code cleanup 2008-04-24 09:04:50 +00:00
Greg Landrum
2fdfc3b9e4 - speed up Dice similarity between SparseIntVects (a lot) 
- add bulk Dice similarity for SIVs to wrapper
- speed up bulk Dice similarity for bit vects
- test a bit more
 2008-04-15 05:19:48 +00:00
Greg Landrum
9bb88cb2cf - speed up Dice similarity between SparseIntVects (a lot) 
- add bulk Dice similarity for SIVs to wrapper
- speed up bulk Dice similarity for bit vects
- test a bit more
 2008-04-15 05:18:52 +00:00
Greg Landrum
8424d36830 get things building on windows. 2008-04-08 18:24:56 +00:00
Greg Landrum
d3aea154ef switch everything over to dynamic linking in order to try and solve 
the horrible cross-library exception handling mess on linux. This may well break things on windows, which
might want these things static. Regardless, even as it is, this should be considered experimental
 2008-04-08 10:24:57 +00:00
Greg Landrum
26a4124ad9 remove files for old build system 2008-02-20 17:06:59 +00:00
Greg Landrum
7402b6639f two more small cleanups 2008-02-16 07:24:46 +00:00
Greg Landrum
430a83bd96 merge in the jamfiles from the bjam branch; 
various and sundry minor code cleanups;
this probably does not yet build on windows... that is next
 2007-11-23 15:55:30 +00:00
Greg Landrum
3299bb7eaa move the SimilarityWrapper func out of the python wrapper and into the main c++ interface... it is of general interest 2007-10-25 04:25:18 +00:00
Greg Landrum
1d248607c1 GraphMol/Descriptors: 
- fix a boundary condition problem
 - clean up some compiler warnings
 - translate exceptions
 2007-10-11 16:49:55 +00:00
Greg Landrum
93834a90bd remove support for the useAbs function; 
add bounds support on the dice metric
 2007-10-05 15:35:11 +00:00
Greg Landrum
0ab0653c18 move DiceSimilarity code into c++ 2007-10-04 03:34:06 +00:00
Greg Landrum
67f7dab587 fix a problem with __len__ in python (can't do it if we return a Long); 
wrap GetLength() instead;
add getNonzeroElements()
 2007-09-28 03:45:03 +00:00
Greg Landrum
7726cb9d8a getting close to right here; still needs windows testing 2007-09-23 06:54:37 +00:00
Greg Landrum
1fa8cd321b add SparseIntVect in both c++ and Python 
This still needs windows testing.
 2007-09-22 18:49:37 +00:00
Greg Landrum
47d47a49d3 remove vestiges of old windows build system 2007-07-31 17:09:53 +00:00