From: Egon W. <ego...@gm...> - 2008-12-12 13:21:38
|
2008/12/12 Mark Rijnbeek <ma...@eb...>: > I looked at both sources for an obvious small difference, but noticed that > the classes HueckelAromaticityDetector and CDKHueckelAromaticityDetector are > actually completely different. > > Any suggestions? I attached an example molfile with aromatic rings that are > detected in 1.0.4 and not in 1.1.2 Are all atom types perceived with 1.1.x? Can I upload the file as LGPL to SVN for a unit test? Egon -- ---- http://chem-bla-ics.blogspot.com/ |