Commit Graph

9 Commits

Author SHA1 Message Date
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
0f469bd5c4 fix and test issue 2381580 2008-12-05 14:32:39 +00:00
Greg Landrum
7c1aa77c2e remove a compiler warning in smiles.ll;
initial version of implementation of feature request 2047386; This all still needs some more testing
2008-08-12 05:52:25 +00:00
Greg Landrum
8867db464f check that self bonds are not added 2008-07-16 04:00:54 +00:00
Greg Landrum
95b86eb371 "fix" issue1993296 2008-06-16 05:52:30 +00:00
Greg Landrum
148a3a87c4 add getTotalDegree() method to Atom; support generating stereochem information from 3D coords 2008-05-26 14:54:35 +00:00
Greg Landrum
4ea82818a6 switch away from using the old, unsupported boost::log stuff.
This "lookalike" implementation is much cruder than the real thing and does not really support
enabling and disabling logs, or associating them with files, but those components were not being
particularly used in the RDKit anyway.
2008-04-06 09:12:02 +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