Greg Landrum
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7fa3cae4cd
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clear up a bunch of windows warnings (#1086)
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2016-10-04 06:46:07 -04:00 |
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Nadine Schneider
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d3f9d7c6e1
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RDKFingerprint: add an unfolded count-based version of the RDKFingerprint
- add a bitinfo map to the RDKFingerprint
- refactor some code to largely avoid code duplicates
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2016-04-01 09:10:47 +02:00 |
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Greg Landrum
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e08e0d16d8
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first pass, using google style
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2015-11-14 14:58:11 +01:00 |
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Brian Kelley
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e1b92efeee
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Adds more boost header file ignores
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2015-10-18 22:23:58 -04:00 |
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Brian Kelley
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a146c3826a
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Remove unused variables/functions and register keyword
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2015-10-18 10:01:00 -04:00 |
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Greg Landrum
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00146b2cd7
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Move the query information functions from Fingerprints to QueryOps.h
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2015-08-18 16:41:24 +02:00 |
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Greg Landrum
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f89f65e16d
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fix a typo causing problems with older vc++ versions
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2014-02-06 04:58:54 +01:00 |
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Greg Landrum
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60a68669da
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remove more clang warnings
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2013-12-02 04:46:46 +01:00 |
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Greg Landrum
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cabb7f80a5
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improved isComplexQuery() logic
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2013-11-15 06:49:08 +01:00 |
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Greg Landrum
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5b67e9c3e0
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rename layered fingerprint2 -> pattern fingerprint
rearrange fingerprint code a bit
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2013-03-28 09:44:33 +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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fbc0a7896e
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further optimization; switch back to the original hashing scheme
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2013-03-25 15:13:14 +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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2ead7f14a4
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change bond hash for the original algorithm;
add optional (compile time) collision reporting
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2013-03-19 05:19:42 +00:00 |
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Greg Landrum
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74555fcb25
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rearrange bits in bond invars
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2013-03-19 02:37:21 +00:00 |
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Greg Landrum
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242e662575
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version number bump and some optimization work
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2013-03-17 16:06:17 +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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0c635ea239
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add a couple extra rings and fix a typo
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2012-12-04 10:54:44 +00:00 |
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Greg Landrum
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57a63be899
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back to the earlier behavior
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2012-09-26 02:34:12 +00:00 |
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Greg Landrum
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f191b965a8
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optimization
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2012-09-21 05:33:13 +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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fccea24ff1
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efficiency improvements and added (crude) support for query structures to the LayeredFingerprint 2
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2012-07-07 12:52:36 +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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ccbf50075b
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add another experimental version of the layered fingerprint (backup commit, this is not yet done)
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2011-12-08 06:03:03 +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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c07c7220c7
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more tuning of the substruct fingerprint
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2010-11-22 04:12:00 +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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7fcea91f8b
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be more permissive about including bits in the fp
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2010-11-16 05:30:11 +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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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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688fd98e6a
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fix an SSS fingerprint bug
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2010-08-09 06:40:17 +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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f23262a823
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working towards fix for sf.net issue 3030388; note: this still needs testing
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2010-07-17 03:53:46 +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
|
2010-05-30 15:15:46 +00:00 |
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Greg Landrum
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bdc4f497db
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optimization
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2010-02-08 06:13:28 +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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Greg Landrum
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db4b9aaab4
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handle sf.net issue 2848863
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2009-09-02 03:50:34 +00:00 |
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Greg Landrum
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bd738367e3
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remove the function DaylightFingerprintMol()
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2009-07-02 04:32:36 +00:00 |
|
Greg Landrum
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621b99f225
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some optimization work
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2009-05-10 04:10:29 +00:00 |
|
Greg Landrum
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cde962ad6e
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support queries better in the layered fingerprinting
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2009-05-07 13:29:54 +00:00 |
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Greg Landrum
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498dccf417
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support more control over layered fps
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2009-04-15 09:47:46 +00:00 |
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Greg Landrum
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e94b0090ae
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make the layered fingerprints more suited for substructure filtering
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2009-02-10 10:17:22 +00:00 |
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Greg Landrum
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c276cd0fe7
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indicate that DaylightFingerprintMol() is deprecated
|
2009-02-09 06:26:07 +00:00 |
|
Greg Landrum
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dc87df759a
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merge in layered fingerprints branch (https://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/LayeredFingerprints_22Nov2008), revs 889:922
|
2008-12-11 04:55:08 +00:00 |
|
Greg Landrum
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0603f82abb
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be a bit more specific about sizes
|
2008-05-19 09:30:49 +00:00 |
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Greg Landrum
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f71a301574
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rename the new fingerprint to RDKFingerprint instead of RDKFingerprint2
|
2008-05-08 18:44:45 +00:00 |
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