Brian Kelley
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e54601c456
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Updates python test runner to always use sys.executable (#1721)
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2018-01-27 08:14:21 +01:00 |
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gedeck
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e9af48ffd7
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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
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2016-09-23 04:58:46 +02:00 |
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Greg Landrum
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14558020c2
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get the DbCLI tests working on windows
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2015-10-26 07:25:11 +01:00 |
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Greg Landrum
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5710e90943
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really fix the python2 problems this time?
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2014-06-25 05:04:30 +02:00 |
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Greg Landrum
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91f3076f3a
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clean up another batch of missed ResourceWarnings
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2014-06-25 04:33:52 +02:00 |
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Greg Landrum
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47931754da
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fix DbCLI tests; includes fixing the pickling of SparseIntVects
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2014-06-24 07:17:12 +02:00 |
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Riccardo Vianello
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3358ec5925
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initial set of changes introducing python3 support
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2014-06-17 18:26:41 +02:00 |
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Greg Landrum
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2659c929b5
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Fixes #197
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2014-01-16 07:36:24 -05:00 |
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Greg Landrum
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158c9b9e45
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Fixes #136
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2013-10-21 05:55:42 +02:00 |
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Greg Landrum
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59bbc60378
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fix a bug with negation of the queries
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2010-11-16 05:26:27 +00:00 |
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Greg Landrum
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a67853445d
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switch to using integer primary keys in the db
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2009-07-29 05:08:23 +00:00 |
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Greg Landrum
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d648ffba08
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rearrange fingerprint generation
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2009-07-13 11:50:48 +00:00 |
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Greg Landrum
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40e6d352dc
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ongoing improvements
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2009-07-13 08:55:01 +00:00 |
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Greg Landrum
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4323696481
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cleaning up the DbCLI code
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2009-07-09 04:29:12 +00:00 |
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Greg Landrum
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f9c716684b
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robustify w.r.t. sqlalchemy
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2009-06-27 15:40:10 +00:00 |
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Greg Landrum
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33e7be513d
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we're going to call the package rdkit, not pyRDKit
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2009-01-26 20:08:53 +00:00 |
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Greg Landrum
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d7e924456e
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update
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2009-01-25 12:32:16 +00:00 |
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Greg Landrum
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93414b25ca
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update test
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2008-06-11 09:09:51 +00:00 |
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Greg Landrum
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d0f518ec56
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make the old fingerprints optional (and better supported) in the DbCLI stuff
continuing update of documentation
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2008-05-15 04:33:40 +00:00 |
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Greg Landrum
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554a58fa7a
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windows-proofing
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2008-02-13 18:09:47 +00:00 |
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Greg Landrum
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f2ce922bd0
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add --noSmiles option to speed things up (optionally, of course)
add --maxRowsCached option for dealing with larger data sets.
change default dbDir in search script.
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2007-12-03 21:18:12 +00:00 |
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Greg Landrum
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afcc4c602d
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add smilesOut option
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2007-11-23 15:29:50 +00:00 |
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Greg Landrum
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522bdada01
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move most of the SDSearch functionality into SearchDb.py.
This can now to property- and/or substructure-driven searches
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2007-10-27 08:10:54 +00:00 |
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Greg Landrum
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f889ab80d7
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grn, fix another typo
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2007-10-06 03:42:59 +00:00 |
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Greg Landrum
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ab67c1e1e0
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set up testing, some cleanups
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2007-10-05 05:21:53 +00:00 |
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