Greg Landrum
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9ac8b25d4b
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make ring stereochemistry in output SMILES at least correct (if not canonical);
move the incorrectness warning to the SMILES writer
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2008-12-06 06:51:52 +00:00 |
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Greg Landrum
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7d8e37a521
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add ringStereoWarning prop when questionable ring stereochem is observed
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2008-12-02 17:50:32 +00:00 |
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Greg Landrum
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eef831c2bf
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fix and test issue 2316677; there probably should be a hand-crafted test for this as well, but that is going to be tricky
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2008-11-20 05:55:46 +00:00 |
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Greg Landrum
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255b21ff49
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fix a couple compiler warnings
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2008-10-19 05:34:42 +00:00 |
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Greg Landrum
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023f7b4f0f
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Merge changes from the iterative chirality branch:
https://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/IterativeChirality_20Aug2008
into the trunk.
This covers revs 798-828.
Dependent chirality should now be correctly handled, but the
handling of ring stereochemistry, i.e. things like:
C[C@H]1CC[C@H](C)CC1
is still not 100% correct.
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2008-09-19 09:40:15 +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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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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