10 Commits

Author SHA1 Message Date
Ric
880a8e5725 Reformat Python code for 2023.03 release (#6294)
* run yapf

* run isort

---------

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2023-04-28 06:53:56 +02:00
Greg Landrum
79e8295586 Support Python 3.11 (#5994)
* remove some more deprecated numpy stuff

* workaround for changes to random.shuffle in python 3.11

* fix pickling of rdkit mols in python 3.11

* add py311 build to CI

* update py311 CI

* remove qt for py311 for the moment

* only use the new code with pyversion >=3.11

* use the new logic for all pickle_suites

* need to work with older py too
2023-01-24 18:16:26 +01:00
Greg Landrum
24f1737839 Remove a bunch of Python2-related warts (#2315)
* remove all of the "from __future__" imports

* remove the first batch of rdkit.six imports/uses

* next step of rdkit.six removal

* removing xrange, range, and some maps

* next round of removals

* next round of cleanups

* fix inchi test

* last bits of "from rdkit.six" are gone

* and the last of the six stuff is gone

* strange importlib problem
2019-03-06 20:43:49 -05:00
gedeck
e9af48ffd7 Issue1071/yapf (#1078)
* 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
f33f5bf92d changes to better support numpy 1.9;
from Peter Gedeck
2015-01-06 08:24:11 +01:00
Riccardo Vianello
fb5c53b45f remove dependency from numpy's oldnumeric 2014-09-15 23:29:42 +02:00
Riccardo Vianello
3358ec5925 initial set of changes introducing python3 support 2014-06-17 18:26:41 +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
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
75a79b6327 initial import 2006-05-06 22:20:08 +00:00