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
Paolo Tosco
145828967f
Fixes #3492 ( #3527 )
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* fixes #3492
* added missing const
2020-11-03 06:35:07 +01:00
gedeck
4ecbad332c
yapf formatting of recent changes to Python code in rdkit and Code
2016-10-24 11:57:08 -04:00
Jan Domański
56234066b8
Conformer GetPos returns a numpy array rather than a tuple of tuples ( #1087 )
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* Conformer GetPos returns a numpy array rather than a tuple of tuples
* Add missing method binding to GetPositions for a conformer
* Minor fixes
- avoid copying the coordinates,
- add a test
2016-10-14 05:02:59 +02:00
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
2b3a818f84
- removed the dependency on Trajectory from ROMol and ForceField
2016-05-11 19:37:09 +01:00
Paolo Tosco
a2eca41365
- the Trajectory object now holds a vector of Snapshots rather than
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a vector of shared_ptr to Snapshots
- The PySnapshot class was removed
- the Trajectory::readAmber and Trajectory::readGromos member functions
were converted into non-member functions
- tests were modified accordingly
2016-05-04 18:42:23 +01:00
Paolo Tosco
d16b312ee6
- Completely revised coordinate ownership
...
- Implemented Python wrappers
- prepared relevant test cases
2016-04-24 23:30:25 +01:00
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
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
