Greg Landrum
cdaaed4d56
sync back to trunk
2013-01-13 10:15:55 +00:00
Greg Landrum
e145175047
remove getNumExplicitHs; change getTotalNumHs
2012-12-08 07:05:00 +00:00
Greg Landrum
01afbca87b
add ClearProp() method to atoms and bonds; modify Mol.ClearProp() so that it no longer raises an exception when the property is not there
2012-12-01 06:28:00 +00:00
Greg Landrum
6e2508972c
all tests passing
2012-04-21 05:37:34 +00:00
Greg Landrum
617151e8c5
fix sf.net issue 3495619
2012-02-29 11:27:22 +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
7065810cfd
- add describeQuery() method to atoms (this is primarily for debugging)
...
- add SetConjugation() and SetHybridization() methods for molecules.
2010-06-23 04:14:25 +00:00
Greg Landrum
f5a26c72b8
expose Atom.GetTotalDegree()
2010-05-11 15:07:24 +00:00
Greg Landrum
a5c010c91e
add GetPropNames methods to Atoms and Bonds
2009-04-05 13:15:22 +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
6d3a9f6fb3
Check in a bunch of changes to fix radical handling.
...
These are connected to issues 2093420, 2091890, and 2091839
this still needs more testing.
2008-09-23 06:02:02 +00:00
Greg Landrum
ca857c820c
a bit of refactoring.
2008-07-11 11:14:40 +00:00
Greg Landrum
41fa5fa7b0
The force argument to getExplicitValence and getImplicitValence wasn't doing anything
2008-06-12 05:44:57 +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
15a3b9b4c6
add HasQuery and GetSmarts methods
2007-08-03 16:48:45 +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
