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19 Commits

Author SHA1 Message Date
Greg Landrum
6157345dde this version passes the ZINC natural-products torture test 2012-06-28 06:45:42 +00:00
Greg Landrum
0f3b84cd28 backup commit; we are not quite there yet 2012-06-26 06:15:08 +00:00
Greg Landrum
0085012701 fix and test issue 3525076 2012-05-10 05:35:20 +00:00
Greg Landrum
813f4863ed fix and test Issue 3480481 2012-02-18 05:34:34 +00:00
Greg Landrum
5ad945b9ce some supplier updates 2012-02-10 16:24:42 +00:00
Greg Landrum
044fda398b further ring-finding algorithmic changes to fix issue 3185548 2011-02-19 04:35:53 +00:00
Greg Landrum
aa1610797e initial fix for Issue3184458, more work should still be done here. 2011-02-18 06:31:31 +00:00
Greg Landrum
db1f25b16c chirality support in the fix for issue 2951221 2010-02-14 06:39:51 +00:00
Greg Landrum
8daba8ff30 fix sf.net issue 2951221: note this doesn't add Hs to chiral centers correctly 2010-02-13 14:53:47 +00:00
Greg Landrum
c425bc8c03 fix and test sf.net Issue2788233 2009-06-01 13:04:33 +00:00
Greg Landrum
b78abe26d6 fix and test sf.net issue 2787221 2009-05-05 12:54:41 +00:00
Greg Landrum
09455ef42e resolves issue 2705543 2009-03-28 06:43:04 +00:00
Greg Landrum
a412664c65 just for backup 2009-03-27 16:12:54 +00:00
Greg Landrum
c0e1ffdc65 fix and test Issue2313979 2008-12-02 08:50:51 +00:00
Greg Landrum
eef831c2bf fix and test issue 2316677; there probably should be a hand-crafted test for this as well, but that is going to be tricky 2008-11-20 05:55:46 +00:00
Greg Landrum
fc6c2b2f9a fixes to issues 2196817 and 2208994 2008-10-30 06:56:39 +00:00
Greg Landrum
023f7b4f0f 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.
 2008-09-19 09:40:15 +00:00
Greg Landrum
148a3a87c4 add getTotalDegree() method to Atom; support generating stereochem information from 3D coords 2008-05-26 14:54:35 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00