Greg Landrum
7b61ea6cd5
another big step: now we have uniquification propagating through molecules.
...
Note that the Morgan-encoding step is definitely not optimal
2014-07-25 05:02:51 +02:00
Greg Landrum
f5cf3322fe
code cleanup: removing compiler warnings
2014-05-08 06:06:07 +02:00
Greg Landrum
60a68669da
remove more clang warnings
2013-12-02 04:46:46 +01:00
Greg Landrum
dccf20b8c7
Fixes #45
2013-06-08 06:01:54 +02:00
Greg Landrum
e9d8cb1b99
fix and test github issue 12
2013-03-19 04:44:24 +00:00
Greg Landrum
5e402f12ba
fix possible overflow
2013-01-08 20:12:40 +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
a3dc23c43c
more canonicalization improvements
...
there are still some problems with double bonds
2012-06-11 03:21:30 +00:00
Greg Landrum
efc76f5bd5
clean up an uninitialized variable that was causing problems on the mac
2012-05-20 06:11:48 +00:00
Greg Landrum
c293dc23da
initial version of MolFragmentToSmiles
2012-05-19 03:50:31 +00:00
Greg Landrum
cfc14230e1
fix issues 3525799 and 3526810
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this changes some canonical SMILES
and removes support for "[Xa]" dummy atoms in SMILES
2012-05-18 05:56:45 +00:00
Greg Landrum
a39187a528
fix and test issue 3526814
2012-05-16 05:29:34 +00:00
Greg Landrum
e7d25d7973
tests passing except reactions
2012-04-21 04:40:55 +00:00
Greg Landrum
de2126b641
optimization work
2012-04-15 06:19:22 +00:00
Greg Landrum
5f85129f22
initial support for clang
...
this is minor build-system variations and some code cleanup
the python wrapper still needs cleanup and
the sln stuff doesn't work at all under clang due to weirdness with boost::regex
2011-05-25 19:40:31 +00:00
Greg Landrum
3b3d44db16
remove exe property from source files
2011-01-13 04:22:56 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +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
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
daba8343eb
code cleanups
2008-05-07 04:16:17 +00:00
Greg Landrum
ca0fe086de
Remove some compiler warnings and problems found with msvc-8
2008-02-14 06:44:17 +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
