Greg Landrum
08844e8f3a
Fixes #2115 ( #2116 )
...
* Fixes #2115
* update release notestoo
2018-10-17 07:11:17 -04:00
Ric
91008ff11d
Address compile warnings & trivial improvements ( #2097 )
...
* Address compile warnings & trivial improvements
* revert unwanted initializers; use RDUNUSED_PARAM for unused params
* revert fix in testRDFcustom; marked with 'TO DO' comment
2018-10-12 06:39:32 -04:00
Paolo Tosco
f7c888844d
moved test.h from RDBoost to RDGeneral for consistency with export.h ( #2074 )
2018-10-11 17:35:23 -04:00
Greg Landrum
6782634bf8
Part of a fix for #1993 ( #1994 )
...
* add an additional equality test to testDatastructs
(can never have too many tests!)
* automatically run assignStereochemistry() for chiral fingerprints
This currently runs for the three FP types that support chirality: MFP, AP, and TT
2018-08-12 17:04:01 -04:00
Paolo Tosco
c08ea49bda
- enable building DLLs on Windows ( #1861 )
...
* - enable building DLLs on Windows
* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00
Greg Landrum
0d7bb5796f
Fixes #1793 ( #1795 )
...
A bit of reformatting too.
2018-04-02 05:02:15 +02:00
Greg Landrum
108d84ab1e
Switch from boost::thread to std::thread ( #1745 )
...
* boost::thread mostly gone... still need to get rid of once
everything compiles
* replace boost::call_once
* remove link-time dependency on boost::thread
* first pass at using async
* switch to using async everywhere
2018-02-22 03:43:07 +01:00
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 )
...
* 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
103a84da4d
Fix/github879 ( #1354 )
...
* Fixes #879
* add warning to release notes
2017-03-08 23:17:04 -05:00
Greg Landrum
ec50bf6a9d
Fix for github874 ( #877 )
...
* Fixes #874
* minor cleanup
* test for 874
2016-04-23 11:53:13 -04:00
Nadine Schneider
d3f9d7c6e1
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
2016-04-01 09:10:47 +02:00
Greg Landrum
7bef06ee55
forgot to test to see if we were matching the first element
2016-03-15 16:13:08 -07:00
Greg Landrum
f05f7b0f8f
Fixes #811 , but still needs the full set of tests run
2016-03-15 02:44:42 -07:00
Greg Landrum
fe7f6b29df
Fixes #695
2015-12-18 12:45:17 +01:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Brian Kelley
bd4aabb4b9
Fixes include typo (incude)
2015-10-18 16:41:32 -04:00
Brian Kelley
ccb703de38
Silences more test warnings
2015-10-18 16:39:20 -04:00
Brian Kelley
54311dff9c
Suppresses warnings in tests
2015-10-18 16:09:58 -04:00
Greg Landrum
f48812238d
Fixes #352
2014-10-20 05:23:38 +02:00
Greg Landrum
89729f8e2f
Fixes #334
2014-09-17 21:52:13 +02:00
Greg Landrum
7fdac1f3a4
Fixes #295
2014-08-11 15:34:02 +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;
...
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
9f11a37753
test multi-threaded use of the pattern fingerprint; this passes on the mac, but I am skeptical about it
2014-04-28 11:53:43 +02:00
Greg Landrum
40d19aad14
Fixes #251
2014-04-21 06:28:39 +02:00
Sereina Riniker
a0aece7204
option useCounts for Morgan fingerprints updated
2014-03-28 08:58:21 +01:00
Sereina Riniker
cc75d0d20d
new option useCounts for Morgan fingerprints
2014-03-27 17:36:39 +01:00
Greg Landrum
9e1fb4d19a
fix a typo causing problems with older vc++ versions
2014-02-25 05:19:55 +01:00
Greg Landrum
7ffd918143
Fixes #195
2014-01-16 01:52:58 -05:00
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
99f90961d7
more help for gcc 4.1
2013-10-17 04:05:14 +02:00
Greg Landrum
2b91c62d23
githut 25 tests
2013-05-01 03:43:53 +00:00
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
