Greg Landrum
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40e7700307
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optimization of the chiral atom ranking code: decrease the max number of cycles
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2008-07-23 04:33:21 +00:00 |
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Greg Landrum
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6e05e3c7c2
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update the chirality from 3d stuff a bit and expose it to python; fix a reporting error in SDMolSupplier
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2008-07-09 15:43:04 +00:00 |
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Greg Landrum
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76f32244aa
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- support splitting a molecule into fragments (in MolOps)
- expose the calculation of atom CIP ranks
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2008-06-27 03:43:42 +00:00 |
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Greg Landrum
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148a3a87c4
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add getTotalDegree() method to Atom; support generating stereochem information from 3D coords
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2008-05-26 14:54:35 +00:00 |
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Greg Landrum
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2547ddf5de
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minor code cleanups
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2008-05-06 12:41:07 +00:00 |
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Greg Landrum
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a6c1a64d1a
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remove some compiler warnings
rearrange the argument ordering for the Dice similarity stuff so
that it can be invoked the same as the other similarity metrics.
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2008-04-24 19:03:34 +00:00 |
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Greg Landrum
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d8151e7856
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Fixes for sf.net bug 1942656: five-coordinate carbon left with stereochem
http://sourceforge.net/tracker/index.php?func=detail&aid=1942656&group_id=160139&atid=814650
minor optimization
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2008-04-17 04:49:14 +00:00 |
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Greg Landrum
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3228f9926f
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doc update
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2008-04-10 04:26:21 +00:00 |
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Greg Landrum
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3c57caabfb
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partially tested fix for sf.net bug 1894348
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2008-02-15 16:13:12 +00:00 |
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Greg Landrum
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a788e29511
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merge the changes from the CanonicalizerRework30Nov branch in.
The changes are revs 451:498.
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2008-01-30 14:53:04 +00:00 |
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Greg Landrum
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66ec16dedf
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Fix and test sf.net bug 1725068:
http://sourceforge.net/tracker/index.php?func=detail&aid=1725068&group_id=160139&atid=814650
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2007-06-06 17:25:08 +00:00 |
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Greg Landrum
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c6ad039a2f
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fix for sf.net issue 1719053: ring stereochemistry incorrectly removed:
http://sourceforge.net/tracker/index.php?func=detail&aid=1719053&group_id=160139&atid=814650
This will need more torture testing, but the unit tests here do cover the edge cases I can think of.
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2007-05-23 05:17:07 +00:00 |
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Greg Landrum
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ee60199400
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continue fix and test for sf.net issue 1718794
http://sourceforge.net/tracker/index.php?func=detail&aid=1718794&group_id=160139&atid=814650
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2007-05-14 17:41:17 +00:00 |
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Greg Landrum
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db1b02febf
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fix and test for sf.net issue 1718794
http://sourceforge.net/tracker/index.php?func=detail&aid=1718794&group_id=160139&atid=814650
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2007-05-14 17:27:59 +00:00 |
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Greg Landrum
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9bd4c59606
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substantial optimization of SD/mol file parsing;some reformattig
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2007-03-20 21:06:37 +00:00 |
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Greg Landrum
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5d03333c22
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setup svn keywords (should have done this before import... grn)
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2006-05-06 22:54:39 +00:00 |
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Greg Landrum
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75a79b6327
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initial import
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2006-05-06 22:20:08 +00:00 |
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