Greg Landrum
c064c170a9
another attempt at an endian fix
2012-05-28 14:53:23 +00:00
Greg Landrum
a4304f95ab
an attempt to resolve the problem with serialization and endian-ness
2012-05-21 04:18:51 +00:00
Greg Landrum
d2d51b4ea4
cleanup deserialization a bit
2012-05-21 03:10:42 +00:00
Greg Landrum
b07a457a6c
make tanimoto similarity calculations between explicit bit vects MUCH faster
2012-04-22 05:38:57 +00:00
Greg Landrum
dc60eb0c47
add another test
2012-01-10 04:08:58 +00:00
Greg Landrum
0086f88100
additional consistency checking
2012-01-10 04:04:07 +00:00
Greg Landrum
2da097b95c
fix some edge cases with FPS text and binary text for fingerprints
2012-01-10 03:47:23 +00:00
Greg Landrum
b6300a86fe
support bit vects <-> byte strings
2012-01-08 06:12:47 +00:00
Greg Landrum
39e986b775
updates to docs and release notes
2012-01-07 06:53:11 +00:00
Greg Landrum
29312e73e1
minor updates
2012-01-03 07:50:53 +00:00
Greg Landrum
05bc49c452
support initializing from FPS text as well as creating it; add some tests
2011-12-20 05:24:06 +00:00
Greg Landrum
a574c1f017
add support for generating FPS-style hex strings
2011-12-18 14:20:00 +00:00
Greg Landrum
cc45e65939
further clang cleanups
2011-05-27 03:29:56 +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
651edcd751
fix and tests issue 3295215
2011-04-30 03:15:46 +00:00
Greg Landrum
d7fa651e94
again, be more explicit with types
2011-02-12 05:51:43 +00:00
Greg Landrum
3b3d44db16
remove exe property from source files
2011-01-13 04:22:56 +00:00
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
