Greg Landrum
|
159e36e5fd
|
add support for including chirality in the AtomPairs and TopologicalTorsions descriptors
|
2013-04-07 23:39:30 +00:00 |
|
Greg Landrum
|
11e09f7d8b
|
further fingerprint improvements;
remove unused arguments for the layered fingerprint
|
2013-03-28 03:54:13 +00:00 |
|
Greg Landrum
|
29e36be8b4
|
back to the original fp hashing scheme + atom degrees
|
2013-03-25 14:39:52 +00:00 |
|
Greg Landrum
|
e4798fa498
|
another pass at getting the path canonicalization working
|
2013-03-25 09:13:58 +00:00 |
|
Greg Landrum
|
b3aa7e0a4e
|
new hashing algorithm for path-based fingerprints pass 1;
definitely some optimization work left to do, but this works and passes tests
|
2013-03-17 11:29:59 +00:00 |
|
Greg Landrum
|
d1cae9346f
|
an initial version of the "atomBits" feature for RDKit fingerprints
|
2013-03-12 04:39:43 +00:00 |
|
Greg Landrum
|
357f41cc5f
|
somewhat optimized version from Roger.
get the return vector the right size.
note: this still is not thread safe.
|
2013-02-10 04:18:19 +00:00 |
|
Greg Landrum
|
a597e0ac0a
|
add C++ implementation of MACCS keys
(contribution from Roger Sayle)
|
2013-02-09 16:01:07 +00:00 |
|
Greg Landrum
|
2936cec6ff
|
add fromAtoms support for RDKit and layered fingerprints
|
2012-09-13 04:34:43 +00:00 |
|
Greg Landrum
|
d84d5218a9
|
further layeredfp2 improvements
|
2012-07-09 05:19:33 +00:00 |
|
Greg Landrum
|
11c42cf1b2
|
fix an oversight: add getHashedMorganFingerprint
|
2012-07-02 07:03:55 +00:00 |
|
Greg Landrum
|
1c95a978dd
|
fix a typo
|
2012-04-06 05:42:53 +00:00 |
|
Greg Landrum
|
2bb34056dd
|
first pass at adding support for atom invariants in the rdkit, atom-pairs, and topological torsions fingerprints
|
2012-03-25 12:58:42 +00:00 |
|
Greg Landrum
|
6dcbdb246b
|
at this point I think all descriptors and fingerprints work
|
2012-02-25 07:14:29 +00:00 |
|
Greg Landrum
|
a99ad44859
|
clean up some compiler warnings
|
2011-12-31 15:58:57 +00:00 |
|
Greg Landrum
|
561b41522a
|
fix issue 3415636
|
2011-09-30 05:53:00 +00:00 |
|
Greg Landrum
|
dac565e485
|
add the ability to ignore atoms in the TT and AP fingerprints
|
2011-06-15 03:20:10 +00:00 |
|
Greg Landrum
|
28747ea745
|
checkin some fragment and fingerprint changes. these are not yet well tested
|
2011-01-14 06:24:03 +00:00 |
|
Greg Landrum
|
3b3d44db16
|
remove exe property from source files
|
2011-01-13 04:22:56 +00:00 |
|
Greg Landrum
|
7baa1769fd
|
switch to having the RDKit fingerprinter default to 2 bits per path instead of 4
|
2011-01-02 11:17:15 +00:00 |
|
Greg Landrum
|
9301733e6c
|
another round of query fingerprint improvement
|
2010-11-20 15:23:42 +00:00 |
|
Greg Landrum
|
f3fbef45c5
|
update copyright statements
|
2010-09-26 17:04:37 +00:00 |
|
Greg Landrum
|
ff7d14f692
|
include ring-membership by default in the morgan fps
|
2010-09-15 05:59:27 +00:00 |
|
Greg Landrum
|
6e31713dd9
|
correct handling of chirality and make it optional (now by default disabled);
allow bond order to be ignored
|
2010-09-04 05:54:27 +00:00 |
|
Greg Landrum
|
a25f17a45c
|
add fcfp-like invariants for the morgan fingerprinter
|
2010-09-02 06:00:17 +00:00 |
|
Greg Landrum
|
4b78f97572
|
add findAllPathsOfLengthsMtoN(), corresponds to findAllSubgraphsOfLengthsMtoN()
support path-based (i.e. non-branched fingerprints)
|
2010-08-21 00:20:18 +00:00 |
|
Greg Landrum
|
c78be3f5ee
|
another change to the hashing mechanism; version bump; query miss cleared up
|
2010-08-14 11:35:00 +00:00 |
|
Greg Landrum
|
8800620677
|
fix a problem with layered fingerprint hashing; switch back to using the RNG to generate bits
|
2010-07-27 19:56:54 +00:00 |
|
Greg Landrum
|
9c4870ba63
|
tests for issue 3030388
|
2010-07-17 05:40:33 +00:00 |
|
Greg Landrum
|
04dc23247e
|
add additional forms of the morgan, atom-pair, and topological torsion fps
|
2010-07-02 04:17:21 +00:00 |
|
Greg Landrum
|
7d5a9f75ff
|
move the AtomPair and TopologicalTorsion fingerprint code into the Fingerprints directory
|
2010-06-20 06:15:37 +00:00 |
|
Greg Landrum
|
3951d47b5f
|
add option to get fingerprint as bit vector
|
2010-06-20 05:12:33 +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
|
655ec54b16
|
fix and test issue 2875658
|
2009-10-10 06:05:24 +00:00 |
|
Greg Landrum
|
db4b9aaab4
|
handle sf.net issue 2848863
|
2009-09-02 03:50:34 +00:00 |
|
Greg Landrum
|
bd738367e3
|
remove the function DaylightFingerprintMol()
|
2009-07-02 04:32:36 +00:00 |
|
Greg Landrum
|
cde962ad6e
|
support queries better in the layered fingerprinting
|
2009-05-07 13:29:54 +00:00 |
|
Greg Landrum
|
498dccf417
|
support more control over layered fps
|
2009-04-15 09:47:46 +00:00 |
|
Greg Landrum
|
c0759d094c
|
fix a fromAtoms problem with the morgan fps
|
2009-03-06 09:17:12 +00:00 |
|
Greg Landrum
|
7f190d58b6
|
support doing Morgan fingerprints only from particular atoms
|
2009-03-05 12:52:34 +00:00 |
|
Greg Landrum
|
2485fa00f3
|
minor cleanup work
|
2009-03-05 10:16:16 +00:00 |
|
Greg Landrum
|
f7127675d9
|
add morgan fingerprints
|
2009-03-05 08:01:26 +00:00 |
|
Greg Landrum
|
e94b0090ae
|
make the layered fingerprints more suited for substructure filtering
|
2009-02-10 10:17:22 +00:00 |
|
Greg Landrum
|
f98527e572
|
minor reorg
|
2008-12-11 07:29:23 +00:00 |
|
Greg Landrum
|
dc87df759a
|
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
|
06736b4446
|
this now passes with boost 1.35 instead of 1.34.1; edit to get 1.34.1 compatibility back
|
2008-05-26 17:05:22 +00:00 |
|
Greg Landrum
|
830e96a231
|
remove a compiler warning
|
2008-05-20 06:51:47 +00:00 |
|
Greg Landrum
|
2f91b59836
|
do an explicit backwards compatibility check with fingerprints
|
2008-05-17 05:57:41 +00:00 |
|
Greg Landrum
|
f71a301574
|
rename the new fingerprint to RDKFingerprint instead of RDKFingerprint2
|
2008-05-08 18:44:45 +00:00 |
|
Greg Landrum
|
8f8a885b50
|
test required fp trends;some optimization work
|
2008-04-09 07:10:30 +00:00 |
|