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
24f1737839
Remove a bunch of Python2-related warts ( #2315 )
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* 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
Matt Swain
47ca46b873
Fix trajectory tests
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Ensure a Range Error is thrown when accessing Trajectory Snapshots after they have been cleared
2016-11-15 13:47:52 +00:00
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
Paolo Tosco
d73f3e1fde
- minor fix to Code/GraphMol/Wrap/testTrajectory.py ( #979 )
2016-07-20 22:53:03 -04:00
Paolo Tosco
2b3a818f84
- removed the dependency on Trajectory from ROMol and ForceField
2016-05-11 19:37:09 +01:00
Paolo Tosco
8b5176f8c9
- initial work to put the Trajectory code into a separate object
2016-05-09 19:05:15 +01:00
