Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Greg Landrum
97022be3fe
use SP3 params as default for sulfur; add tests for #485 ;
...
Fixes #485
2015-04-21 06:48:52 +02:00
Greg Landrum
6dcbdb246b
at this point I think all descriptors and fingerprints work
2012-02-25 07:14:29 +00:00
Greg Landrum
6fa65fbc68
move the _VSA descriptors into C++
2011-03-21 05:02:12 +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
4dc3d63fcd
Update requirements.
...
Minor cleanups in some cpps
Finish the changes so that fileparsers don't throw exceptions unless
the file is not found.
2008-08-19 03:05:58 +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
