Greg Landrum
0f92877061
stop messing up aromaticity and hybridization;
...
all tests pass, but this is definitely not the most efficient thing.
2013-11-30 08:07:09 +01:00
Greg Landrum
b96cff10e8
fix and test sf.net issue 254
2012-09-23 10:13:46 +00:00
Greg Landrum
fe071d1aa5
fix and test issue 3487473
2012-02-14 17:58:04 +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
cd97b8035b
refactor the new radical-handling code to add a getNumRadicalElectrons()
...
method to Atom
2008-09-04 18:09:54 +00:00
Greg Landrum
4702ed3e20
partial fixes (not thoroughly tested, needing more cleanup) for bug 2091839; this mainly has to do with fixing the treatment of radicals
2008-09-04 13:02:07 +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
