Greg Landrum
a4734bbd43
start using the alternate getProp form
2013-07-20 07:26:06 -04:00
Greg Landrum
f467bdad9a
fix problem caused by github-8 fix
2013-03-14 06:23:13 +00:00
Greg Landrum
24e269f8ac
I *think* that this fixes sf.net issue 40:
...
the long-standing problem with ring stereochemistry and canonicalization
2012-11-02 06:33:11 +00:00
Greg Landrum
f2d9755a65
at this point all tests pass
2012-06-29 03:40:28 +00:00
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
ee43d3e8f8
another step forward
2012-06-13 05:20:39 +00:00
Greg Landrum
a3dc23c43c
more canonicalization improvements
...
there are still some problems with double bonds
2012-06-11 03:21:30 +00:00
Greg Landrum
c293dc23da
initial version of MolFragmentToSmiles
2012-05-19 03:50:31 +00:00
Greg Landrum
de2126b641
optimization work
2012-04-15 06:19:22 +00:00
Greg Landrum
2ffaa92cf7
fix and test issue3228150;
...
note that as part of these changes MolToSmiles and MolToSmarts no longer have
side effects on the original molecule.
2011-03-26 06:51:50 +00:00
Greg Landrum
5592e31464
initial fix and tests for issue 3154208
2011-01-10 07:11:44 +00:00
Greg Landrum
f4a0012bc6
fix a residual problem with ring stereochem
2011-01-04 04:45:42 +00:00
Greg Landrum
5891b5edc8
further work on bug 3139534
2010-12-28 15:43:20 +00:00
Greg Landrum
006c696067
an inital pass at a solution to adding support for stereochemistry of ring bonds (bug 3139534);
...
this needs a ton more testing, but it is worth getting a "working" version in
2010-12-28 10:38:14 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
052ec66542
cleanups:
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remove x bit from headers and sources;
remove a couple empty files from Code/GraphMol
2010-09-08 04:25:57 +00:00
Greg Landrum
d23bdac363
fix and test sf.net issue 3018558
2010-06-20 03:46:58 +00:00
Greg Landrum
96adbc11ea
remove the deprecated assign{Atom,Bond}ChiralCodes functions
2009-08-02 15:33:08 +00:00
Greg Landrum
e05580e495
This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties
...
instead of using the property map interface.
A nice side-effect is that the wart of having to use property maps to loop over bonds or atom neighbors
is now gone.
This potentially breaks lots of client C++ code.
2009-02-11 20:19:25 +00:00
Greg Landrum
9ac8b25d4b
make ring stereochemistry in output SMILES at least correct (if not canonical);
...
move the incorrectness warning to the SMILES writer
2008-12-06 06:51:52 +00:00
Greg Landrum
7d8e37a521
add ringStereoWarning prop when questionable ring stereochem is observed
2008-12-02 17:50:32 +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
255b21ff49
fix a couple compiler warnings
2008-10-19 05:34:42 +00:00
Greg Landrum
023f7b4f0f
Merge changes from the iterative chirality branch:
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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
a788e29511
merge the changes from the CanonicalizerRework30Nov branch in.
...
The changes are revs 451:498.
2008-01-30 14:53:04 +00:00
Greg Landrum
5d03333c22
setup svn keywords (should have done this before import... grn)
2006-05-06 22:54:39 +00:00
Greg Landrum
75a79b6327
initial import
2006-05-06 22:20:08 +00:00
