12 Commits

Author SHA1 Message Date
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
Greg Landrum
b9ba12f8f9 Remove extra calls to python::register_exception_translator 2016-03-01 06:36:54 +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
Riccardo Vianello
3358ec5925 initial set of changes introducing python3 support 2014-06-17 18:26:41 +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
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
3e6cb74075 cleanup and documentation changes 2007-11-14 06:09:52 +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