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
8e731f9e70
move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;
...
At some point the BalabanJ calculation, still in MolDiscriminators.cpp, should be
moved to MolDescriptors.
2009-04-10 04:09:49 +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
255b21ff49
fix a couple compiler warnings
2008-10-19 05:34:42 +00:00
Greg Landrum
4d2132c120
merge in changes from uBLAS_8July2008 branch revs 747:760
...
This switches the rdkit default from using lapack++ to using boost.bindings
2008-09-27 06:59:17 +00:00
Greg Landrum
76f32244aa
- support splitting a molecule into fragments (in MolOps)
...
- expose the calculation of atom CIP ranks
2008-06-27 03:43:42 +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
