Greg Landrum
caae56b087
Changes to the various bulk similarity functions for #119 ; not closing yet since there may still be other places that need to be updated
2013-10-05 08:02:04 +02:00
Greg Landrum
879efa3be3
add support for integer arithmatic ops on SparseIntVects. operator+ et al. do not yet work from python
2013-08-26 06:51:13 +02:00
Greg Landrum
05840816cd
Add Rogot Goldberg and AllBit similarity to C++ and the python wrapper.
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(contribution from Sereina Riniker)
2013-01-08 15:10:51 +00:00
Greg Landrum
72efd4a58b
support a somewhat more consistent API for size/value info across the data types;
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add DataStructs.ConvertToNumpyArray function;
2012-12-03 08:41:53 +00:00
Greg Landrum
204029ce08
add another specialization to make this faster
2012-09-21 05:33:51 +00:00
Greg Landrum
3a3b582d28
clean up + add support for D and T in molecular formula
2012-07-27 06:16:45 +00:00
Greg Landrum
c6de27e945
this passes all tests on big-endian debian systems.
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note that in order to make it work, some lesser-used functionality (clustering and CMIM) had
to be disabled. This could be revisited in the future.
2012-07-27 04:22:04 +00:00
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
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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:
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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;
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this needs more testing.
2010-09-04 14:07:22 +00:00
Greg Landrum
20096c76a9
refactoring of the BitVect interface to make capitalization consistent
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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
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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.
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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
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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
