Greg Landrum
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bebf0c9002
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Allow converting mol blocks directly to InChI (#2262)
* basics of enabling molblock -> InChI
* first pass at python wrapper
* test that options work
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2019-02-13 09:43:02 -05:00 |
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Greg Landrum
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650ad9e4f3
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Add MolToInchiKey function() (#1784)
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2018-03-23 15:54:06 -04:00 |
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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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140183fec3
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tell the InChI code not to generate aux info when it is definitely not being used
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2014-10-23 06:30:24 +02:00 |
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Greg Landrum
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5a7fce42d3
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all tests passing on python3
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2014-07-12 16:59:32 +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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0d5fc6c392
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Fixes #44
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2013-06-06 05:53:08 +02:00 |
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Greg Landrum
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1f38089eac
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fix github issue 21
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2013-04-25 04:21:16 +00:00 |
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Eddie Cao
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781aef1a42
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cmake fix to allow afterthought addition of InChI support. license text update
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2011-06-17 19:21:07 +00:00 |
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Eddie Cao
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79fdcdbb6f
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add licensing text; add svn property; revert change to versions.h
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2011-06-16 19:50:23 +00:00 |
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Eddie Cao
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0a426db9d8
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make InChI support optional
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2011-06-16 19:31:48 +00:00 |
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