Greg Landrum
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f48812238d
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Fixes #352
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2014-10-20 05:23:38 +02:00 |
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Greg Landrum
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89729f8e2f
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Fixes #334
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2014-09-17 21:52:13 +02:00 |
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Greg Landrum
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7fdac1f3a4
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Fixes #295
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2014-08-11 15:34:02 +02:00 |
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Greg Landrum
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7306903ef7
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use boost::flyweight to ensure thread-safe construction of the pattern fingerprint queries
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2014-05-08 04:27:06 +02:00 |
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Greg Landrum
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34ab68ca2a
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introduce QueryBond::QueryMatch, as with QueryAtoms;
all tests passing;
performance tests still needed
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2014-05-07 05:29:25 +02:00 |
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Greg Landrum
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12a97b3bd2
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fixes the bug, but probably drastically drops the screenout rate
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2014-05-06 03:25:20 +02:00 |
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Greg Landrum
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9f11a37753
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test multi-threaded use of the pattern fingerprint; this passes on the mac, but I am skeptical about it
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2014-04-28 11:53:43 +02:00 |
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Greg Landrum
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40d19aad14
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Fixes #251
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2014-04-21 06:28:39 +02:00 |
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Sereina Riniker
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a0aece7204
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option useCounts for Morgan fingerprints updated
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2014-03-28 08:58:21 +01:00 |
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Sereina Riniker
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cc75d0d20d
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new option useCounts for Morgan fingerprints
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2014-03-27 17:36:39 +01:00 |
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Greg Landrum
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9e1fb4d19a
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fix a typo causing problems with older vc++ versions
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2014-02-25 05:19:55 +01:00 |
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Greg Landrum
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7ffd918143
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Fixes #195
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2014-01-16 01:52:58 -05:00 |
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Greg Landrum
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6dd83d03f6
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Fixes #151
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2013-11-10 06:50:10 +01:00 |
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Greg Landrum
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00d350c000
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Fixes #151
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2013-11-10 06:07:49 +01:00 |
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Greg Landrum
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99f90961d7
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more help for gcc 4.1
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2013-10-17 04:05:14 +02:00 |
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Greg Landrum
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2b91c62d23
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githut 25 tests
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2013-05-01 03:43:53 +00:00 |
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Greg Landrum
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159e36e5fd
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add support for including chirality in the AtomPairs and TopologicalTorsions descriptors
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2013-04-07 23:39:30 +00:00 |
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Greg Landrum
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11e09f7d8b
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further fingerprint improvements;
remove unused arguments for the layered fingerprint
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2013-03-28 03:54:13 +00:00 |
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Greg Landrum
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29e36be8b4
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back to the original fp hashing scheme + atom degrees
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2013-03-25 14:39:52 +00:00 |
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Greg Landrum
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e4798fa498
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another pass at getting the path canonicalization working
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2013-03-25 09:13:58 +00:00 |
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Greg Landrum
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b3aa7e0a4e
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new hashing algorithm for path-based fingerprints pass 1;
definitely some optimization work left to do, but this works and passes tests
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2013-03-17 11:29:59 +00:00 |
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Greg Landrum
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d1cae9346f
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an initial version of the "atomBits" feature for RDKit fingerprints
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2013-03-12 04:39:43 +00:00 |
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Greg Landrum
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357f41cc5f
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somewhat optimized version from Roger.
get the return vector the right size.
note: this still is not thread safe.
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2013-02-10 04:18:19 +00:00 |
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Greg Landrum
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a597e0ac0a
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add C++ implementation of MACCS keys
(contribution from Roger Sayle)
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2013-02-09 16:01:07 +00:00 |
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Greg Landrum
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2936cec6ff
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add fromAtoms support for RDKit and layered fingerprints
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2012-09-13 04:34:43 +00:00 |
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Greg Landrum
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d84d5218a9
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further layeredfp2 improvements
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2012-07-09 05:19:33 +00:00 |
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Greg Landrum
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11c42cf1b2
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fix an oversight: add getHashedMorganFingerprint
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2012-07-02 07:03:55 +00:00 |
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Greg Landrum
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1c95a978dd
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fix a typo
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2012-04-06 05:42:53 +00:00 |
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Greg Landrum
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2bb34056dd
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first pass at adding support for atom invariants in the rdkit, atom-pairs, and topological torsions fingerprints
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2012-03-25 12:58:42 +00:00 |
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Greg Landrum
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6dcbdb246b
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at this point I think all descriptors and fingerprints work
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2012-02-25 07:14:29 +00:00 |
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Greg Landrum
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a99ad44859
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clean up some compiler warnings
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2011-12-31 15:58:57 +00:00 |
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Greg Landrum
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561b41522a
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fix issue 3415636
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2011-09-30 05:53:00 +00:00 |
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Greg Landrum
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dac565e485
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add the ability to ignore atoms in the TT and AP fingerprints
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2011-06-15 03:20:10 +00:00 |
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Greg Landrum
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28747ea745
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checkin some fragment and fingerprint changes. these are not yet well tested
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2011-01-14 06:24:03 +00:00 |
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Greg Landrum
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3b3d44db16
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remove exe property from source files
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2011-01-13 04:22:56 +00:00 |
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Greg Landrum
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7baa1769fd
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switch to having the RDKit fingerprinter default to 2 bits per path instead of 4
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2011-01-02 11:17:15 +00:00 |
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Greg Landrum
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9301733e6c
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another round of query fingerprint improvement
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2010-11-20 15:23:42 +00:00 |
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Greg Landrum
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f3fbef45c5
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update copyright statements
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2010-09-26 17:04:37 +00:00 |
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Greg Landrum
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ff7d14f692
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include ring-membership by default in the morgan fps
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2010-09-15 05:59:27 +00:00 |
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Greg Landrum
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6e31713dd9
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correct handling of chirality and make it optional (now by default disabled);
allow bond order to be ignored
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2010-09-04 05:54:27 +00:00 |
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Greg Landrum
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a25f17a45c
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add fcfp-like invariants for the morgan fingerprinter
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2010-09-02 06:00:17 +00:00 |
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Greg Landrum
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4b78f97572
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add findAllPathsOfLengthsMtoN(), corresponds to findAllSubgraphsOfLengthsMtoN()
support path-based (i.e. non-branched fingerprints)
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2010-08-21 00:20:18 +00:00 |
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Greg Landrum
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c78be3f5ee
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another change to the hashing mechanism; version bump; query miss cleared up
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2010-08-14 11:35:00 +00:00 |
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Greg Landrum
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8800620677
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fix a problem with layered fingerprint hashing; switch back to using the RNG to generate bits
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2010-07-27 19:56:54 +00:00 |
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Greg Landrum
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9c4870ba63
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tests for issue 3030388
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2010-07-17 05:40:33 +00:00 |
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Greg Landrum
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04dc23247e
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add additional forms of the morgan, atom-pair, and topological torsion fps
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2010-07-02 04:17:21 +00:00 |
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Greg Landrum
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7d5a9f75ff
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move the AtomPair and TopologicalTorsion fingerprint code into the Fingerprints directory
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2010-06-20 06:15:37 +00:00 |
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Greg Landrum
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3951d47b5f
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add option to get fingerprint as bit vector
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2010-06-20 05:12:33 +00:00 |
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Greg Landrum
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20096c76a9
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refactoring of the BitVect interface to make capitalization consistent
w/ the rest of the RDKit. i.e.: SetNumBits -> setNumBits
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2010-05-30 15:15:46 +00:00 |
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Greg Landrum
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655ec54b16
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fix and test issue 2875658
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2009-10-10 06:05:24 +00:00 |
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