Greg Landrum
f5cf3322fe
code cleanup: removing compiler warnings
2014-05-08 06:06:07 +02:00
Greg Landrum
8503b49b75
add MolOps::get3DDistanceMat()
2013-12-01 07:57:20 +01:00
Greg Landrum
c293dc23da
initial version of MolFragmentToSmiles
2012-05-19 03:50:31 +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
2b7b46690c
obsolete include removed
2009-08-01 10:33:06 +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
5eb7c40d21
Fix and test sf.net issue 2219400
...
This includes a change to the behavior of MolOps::getShortestPaths()
2008-11-03 20:12:02 +00:00
Greg Landrum
a8ea9cba40
Clean up includes so that this might build with the gcc 4.3 series.
...
This still needs to be tested on win.
2008-08-05 19:48:21 +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
Santosh Putta
5b98198322
fix for 1607290 on VC8. Use resize instead of reserve in getShortestPath function for couple of std::vectors
2006-12-29 19:06:23 +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
