Ric
880a8e5725
Reformat Python code for 2023.03 release ( #6294 )
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* run yapf
* run isort
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Co-authored-by: Greg Landrum <greg.landrum@gmail.com >
2023-04-28 06:53:56 +02:00
Eisuke Kawashima
b53ee20b49
Fix Flake8 erorrs ( #4252 )
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* Fix PEP8 [E101](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes )
* Fix PEP8 [E502](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes )
* Fix PEP8 [E703](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes )
* Fix PEP8 [E711](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes )
* Fix PEP8 [E712](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes )
* Fix PEP8 [E713](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes )
* Fix PEP8 [E722](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes )
* Fix PEP8 [W605](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes )
2022-03-10 06:55:18 +01:00
Greg Landrum
6cfc8f36a7
[WIP] Add Leader picker implementation ( #2724 )
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* 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
699f0b8c5b
fix a problem with the random pickers test ( #2310 )
2019-03-04 22:34:25 -05:00
Greg Landrum
4d14a819e6
Fixes #2245 ( #2250 )
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* not yet done
* update docs, python tests, and the release notes
* updates in response to review
2019-01-31 00:03:39 -05:00
Greg Landrum
96b092177e
[WIP] add threshold argument to maxmin picker ( #1587 )
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* 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 )
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* 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
gedeck
e9af48ffd7
Issue1071/yapf ( #1078 )
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* Issue #1071 : add yapf configuration file
* yapf formatting of Code directory
* yapf formatting of Contrib directory
* yapf formatting of Data directory
* yapf formatting of Docs directory
* yapf formatting of External directory
* yapf formatting of Projects directory
* yapf formatting of Regress directory
* yapf formatting of Scripts directory
* yapf formatting of Web directory
* yapf formatting of rdkit directory
2016-09-23 04:58:46 +02:00
Greg Landrum
a2f2c9805f
add a basic test of specific results for the lazy picker
2016-02-25 16:25:10 +01:00
Andrew Dalke
6d66534743
removed bare except statements
2015-09-07 13:27:14 +02:00
Greg Landrum
7946261aae
Fixes #294
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also adds direct diversity picking using fingerprints from python (efficiency win)
2014-08-07 09:22:11 +02:00
Greg Landrum
fac600885b
fix the simdivfilters problem with python3. This has now been tested on py3 and should, hopefully, not cause the travis build to fail
2014-08-05 05:26:25 +02:00
Greg Landrum
d2fdb3d075
Fixes #294
2014-08-03 12:03:35 +02:00
Greg Landrum
8bf7a4c187
now all tests pass here as well
2009-02-03 05:26:10 +00:00
Greg Landrum
c9eb4e91e1
merge revs 736:741 from branch http://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/NumPyPort_27June2008
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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
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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
7855b72c85
this builds and tests clean on linux. Windows still needs to be updated
2007-11-09 18:33:18 +00:00
Greg Landrum
75a79b6327
initial import
2006-05-06 22:20:08 +00:00
