Commit Graph

12 Commits

Author SHA1 Message Date
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Paolo Tosco
f43677b978 - fixed a problem with thiocarboxylates/thiolates not being perceived
as conjugated like their oxygen analogs
- fixed an issue with large numbers of resonance structures exceeding
  the unsigned int allowance
- implemented the uniquify feature properly
- uniquify now defaults to false when using the ResonanceMolSupplier-
  enabled SubstructMatch() version
- the concept of 'laziness' is now clearer
- TODO:
  * remove some debugging info
  * move classes from .h to .cpp
  * SWIG wrappers
  * improve resonance structure sorting for degenerate resonance
    structures
  I will do all of the above ASAP
2015-10-21 20:06:53 +01:00
Greg Landrum
0f92877061 stop messing up aromaticity and hybridization;
all tests pass, but this is definitely not the most efficient thing.
2013-11-30 08:07:09 +01:00
Greg Landrum
b96cff10e8 fix and test sf.net issue 254 2012-09-23 10:13:46 +00:00
Greg Landrum
fe071d1aa5 fix and test issue 3487473 2012-02-14 17:58:04 +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
cd97b8035b refactor the new radical-handling code to add a getNumRadicalElectrons()
method to Atom
2008-09-04 18:09:54 +00:00
Greg Landrum
4702ed3e20 partial fixes (not thoroughly tested, needing more cleanup) for bug 2091839; this mainly has to do with fixing the treatment of radicals 2008-09-04 13:02:07 +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