Greg Landrum
ba12d98ad0
Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers ( #1713 )
...
* Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers
* Actually delete atoms and bonds...
* RWMol::clear now calls destroy to handle atom/bond deletion
* Changes broken Atom lookup for windows/gcc
* Adds tests for running with valgrind
* Adds test designed for valgrind and molecule deletions
* Removes RNG, actually tests bond deletions
* update swig wrappers
* deal with most recent changes on the main branch
2018-01-07 14:19:47 -05:00
Greg Landrum
67bc7a647c
merge on master; modernization needs to be repeated
2017-09-05 17:09:50 +02:00
Greg Landrum
3ddb54aeef
Fix #1496 ( #1517 )
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* switch from using `[D0]` to `[*]` to ensure single atom fragments are correctly handled in the pattern fingerprint;
Fixes #1496
* update expected reaction similarity results
2017-08-15 13:00:30 -04:00
Greg Landrum
915cf08faa
run clang-format with c++-11 style over that
2017-04-22 17:19:10 +02:00
Greg Landrum
7c0bb0b743
clang-tidy output
2017-04-22 17:09:24 +02:00
Greg Landrum
3a557df24b
modify pattern fp order; update expected psql results ( #1399 )
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* move the new pattern to the end of the list so that existing bit definitions stay constant
* update expected results for psql tests
2017-04-19 11:57:48 -04:00
Greg Landrum
103a84da4d
Fix/github879 ( #1354 )
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* Fixes #879
* add warning to release notes
2017-03-08 23:17:04 -05:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Brian Kelley
403a3d6b7c
Suppresses Boost warnings
2015-10-18 13:41:03 -04:00
Greg Landrum
00146b2cd7
Move the query information functions from Fingerprints to QueryOps.h
2015-08-18 16:41:24 +02:00
Greg Landrum
7306903ef7
use boost::flyweight to ensure thread-safe construction of the pattern fingerprint queries
2014-05-08 04:27:06 +02:00
Greg Landrum
34ab68ca2a
introduce QueryBond::QueryMatch, as with QueryAtoms;
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all tests passing;
performance tests still needed
2014-05-07 05:29:25 +02:00
Greg Landrum
12a97b3bd2
fixes the bug, but probably drastically drops the screenout rate
2014-05-06 03:25:20 +02:00
Greg Landrum
9790d326c6
switch to fastFindRings for pattern fingerprinter
2013-11-15 06:50:20 +01:00
Greg Landrum
6dd83d03f6
Fixes #151
2013-11-10 06:50:10 +01:00
Greg Landrum
00d350c000
Fixes #151
2013-11-10 06:07:49 +01:00
Greg Landrum
c7ad724f23
code cleanup
2013-03-29 17:16:29 +00:00
Greg Landrum
5b67e9c3e0
rename layered fingerprint2 -> pattern fingerprint
...
rearrange fingerprint code a bit
2013-03-28 09:44:33 +00:00
