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
a74e024dc3
make mergeQueryHs work when there is no query to start with
2008-12-10 16:43:14 +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
3c57caabfb
partially tested fix for sf.net bug 1894348
2008-02-15 16:13:12 +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
430a83bd96
merge in the jamfiles from the bjam branch;
...
various and sundry minor code cleanups;
this probably does not yet build on windows... that is next
2007-11-23 15:55:30 +00:00
Greg Landrum
4e7d182fcc
Support editable molecules in Python.
...
This is Feature Request #1764162
http://sourceforge.net/tracker/index.php?func=detail&aid=1764162&group_id=160139&atid=814653
This implementation has been tested on Windows
2007-07-31 05:30:11 +00:00
Greg Landrum
783f220443
removed extraneous printing
2007-04-18 03:35:44 +00:00
Greg Landrum
4fff15fedf
fixes (and tests) for sf.net bug 1694023 ( http://sourceforge.net/tracker/index.php?func=detail&aid=1694023&group_id=160139&atid=814650 )
2007-04-04 06:07:31 +00:00
Greg Landrum
7041ae233e
handle the NoImplicit flag properly
...
update aromaticity to require unsaturation at single-atom donors
test the above two things
This is not necessarily completely stable, but all current tests pass
(once obvious changes have been made). We will just have to see where
the aromaticity changes cause trouble going forward.
2006-09-19 20:20:09 +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
