Commit Graph

25 Commits

Author SHA1 Message Date
Greg Landrum
d41752d558 run clang-tidy with readability-braces-around-statements (#2899)
* run clang-tidy with readability-braces-around-statements
clang-format the results
clean up all the parts that clang-tidy-8 broke

* fix problem on windows
2020-01-25 14:19:32 +01:00
Greg Landrum
6cfc8f36a7 [WIP] Add Leader picker implementation (#2724)
* initial commit of Roger's contrib

* add the new file to the headers list

* clang-format

* stub of the python wrapper

* code added for testing

* code added for testing

* add LeaderPicker.seq.h

* default pickSize value

* first crude python wrapper

* Add C++ tests for the LeaderPicker
combine the thread and non-thread versions

* that was not really a test

* support providing a functor from Python

* no longer need the .seq header

* temporarily disable the threaded version to allow CI runs to pass

* some refactoring and cleanup
2019-10-24 13:14:15 +02:00
Matt Swain
e57b7a9bc8 Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)
boost python numeric no longer exists in boost 1.65, so check boost version and conditionally use boost python numpy.
2017-11-20 05:44:19 +01:00
Greg Landrum
f94e277856 another pass of clang modernize 2017-10-12 06:35:51 +02:00
Greg Landrum
87786c08b5 Merge branch 'master' into modern_cxx
# Conflicts:
#	.travis.yml
#	Code/GraphMol/FileParsers/MolFileParser.cpp
#	Code/GraphMol/FileParsers/MolFileStereochem.cpp
#	Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp
#	Code/GraphMol/MolAlign/testMolAlign.cpp
#	Code/GraphMol/MolDraw2D/MolDraw2D.cpp
#	Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp
#	Code/GraphMol/QueryOps.cpp
#	Code/GraphMol/ROMol.cpp
#	Code/GraphMol/SmilesParse/test.cpp
#	Code/GraphMol/Trajectory/Trajectory.cpp
#	Code/GraphMol/Wrap/Atom.cpp
#	Code/GraphMol/Wrap/Bond.cpp
#	Code/GraphMol/new_canon.cpp
#	Code/RDGeneral/testDict.cpp
#	Code/SimDivPickers/Wrap/MaxMinPicker.cpp
2017-10-05 05:58:38 +02:00
Greg Landrum
96b092177e [WIP] add threshold argument to maxmin picker (#1587)
* add threshold argument

* expose the new options to python
not yet tested, but it at least compiles

* support threshold on the python side;
fix a bug with the way the threshold is returned
2017-09-26 12:49:33 -04:00
Greg Landrum
fd3524f77c Optimization of the MaxMin diversity picker (#1574)
* initial submission; needs review

* minor

* line endings

* remove cache functionality since it's now redundant

* add test data

* add a test

* changes from review
2017-09-17 09:13:14 -04:00
Greg Landrum
7c0bb0b743 clang-tidy output 2017-04-22 17:09:24 +02:00
Greg Landrum
ed62f46a4d require numpy 1.7, not 1.8 2015-12-01 04:39:28 +01:00
Greg Landrum
79e1f8b1fa compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10 2015-11-28 06:49:34 +01:00
Greg Landrum
d07f2ccd05 replace oldnumeric imports 2015-11-28 02:38:58 +01:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
237861136b Fixes more Boost warning suppression 2015-10-18 16:08:11 -04:00
Brian Kelley
daa7e62258 Fixes signed conversion issues (use rdcast) 2015-10-18 15:16:38 -04:00
Greg Landrum
7946261aae Fixes #294
also adds direct diversity picking using fingerprints from python (efficiency win)
2014-08-07 09:22:11 +02:00
Greg Landrum
d2fdb3d075 Fixes #294 2014-08-03 12:03:35 +02:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
052ec66542 cleanups:
remove x bit from headers and sources;
remove a couple empty files from Code/GraphMol
2010-09-08 04:25:57 +00:00
Greg Landrum
b3f6b9376c add seed options for MaxMinPicker 2010-04-07 19:29:23 +00:00
Greg Landrum
c9eb4e91e1 merge revs 736:741 from branch http://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/NumPyPort_27June2008
This removes the numeric python dependency and switches to relying on numpy.
current status of tests from branch: pass on lin32 and 64 and win32.
2008-07-05 07:42:38 +00:00
Greg Landrum
1e772eb335 merge in functionality for lazy picking (don't need to do the whole
distance matrix in advance) + initial picks (pick a set that's 
diverse w.r.t. the ones passed in);
Throw ValueErrorExceptions instead of invariants on bad input.
2007-11-24 06:26:46 +00:00
Greg Landrum
3e6cb74075 cleanup and documentation changes 2007-11-14 06:09:52 +00:00
Greg Landrum
455d1a82f4 mostly refactoring. NOTE: This may not build as is. 2007-11-09 17:31:45 +00:00
Greg Landrum
5d03333c22 setup svn keywords (should have done this before import... grn) 2006-05-06 22:54:39 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00