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After going back through the code and thinking about this for a while
I'm going to change my original answer: it's not a bug that standard
dummy atoms only match other dummy atoms. When I saw the "*" in the
original message I started thinking about the QueryAtoms produced by a
"*" in SMARTS, which definitely should (and do) match other dummies.
The behavior with standard Atoms is useful for...
2009-11-08 06:30:39 UTC by glandrum
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Thanks for the report and, particularly, for including a fix.
The fix is checked in as rev1279.
2009-11-05 13:13:28 UTC by glandrum
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glandrum committed revision 1279 to the RDKit SVN repository, changing 3 files.
2009-11-05 13:12:54 UTC by glandrum
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Reported by Evgueni Kolossov
[1]>>> from rdkit import Chem
[2]>>> m = Chem.MolFromSmiles('CCC')
[3]>>> m2 = Chem.MolFromSmiles('C*C')
[4]>>> m.HasSubstructMatch(m2)
Out[4] False.
2009-11-05 13:06:05 UTC by glandrum
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In Python 2.6, as became a reserved keyword. In rdkit/Chem/Pharm2D/Matcher.py and rdkit/Chem/Pharm2D/UnitTestMatcher.py , as is used as a variable name, which makes these have invalid syntax, the attached patch renames those variables to atoms.
2009-11-05 12:28:53 UTC by cowsandmilk
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glandrum committed revision 1278 to the RDKit SVN repository, changing 2 files.
2009-11-04 04:41:09 UTC by glandrum
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glandrum committed revision 1277 to the RDKit SVN repository, changing 10 files.
2009-11-01 11:01:24 UTC by glandrum
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glandrum committed revision 1276 to the RDKit SVN repository, changing 1 files.
2009-11-01 09:26:44 UTC by glandrum
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glandrum committed revision 1275 to the RDKit SVN repository, changing 2 files.
2009-11-01 09:25:53 UTC by glandrum
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glandrum committed revision 1274 to the RDKit SVN repository, changing 2 files.
2009-10-31 06:12:30 UTC by glandrum
