Hi Jens, On Fri, Apr 12, 2013 at 5:00 AM, Jens <linuck...@gmail.com> wrote: > Really great to hear that avogadro2 is now on the scene and I'm excited to > see how it develops in the future. > > It's already looking very impressive - I read in some pretty big molecules > and the performance and responsiveness was incredibly snappy.
Great to hear the positive feedback! Out of curiousity, just how big were your molecules? > Where's the place to log bug reports while it's still in the initial testing > phase? I found one (see below) but it wasn't immediately obvious on the > openchemistry website where the tracker was. We have a bug tracker up here: http://projects.openchemistry.org/ I'll add a link on the openchemistry wiki and see about adding one to www.openchemistry.org. As for the bug: > draw C atom, click Extensions -> Open Babel -> Add Hydrogens: > > Command-line output: > > OBProcess::executeObabel: Running > "/Volumes/Avogadro2-0.5.0-Darwin/Avogadro2.app/Contents/MacOS/obabel" "-icml > -ocml -h" > "/Volumes/Avogadro2-0.5.0-Darwin/Avogadro2.app/Contents/MacOS/obabel" > stderr: > "============================== > *** Open Babel Error in RegisterOptionParam > The number of parameters needed by option "t" in The LPMD file format. > differs from an earlier registration. > 0 molecules converted > " > Bad CML: "" I noticed this odd behavior in obabel and brought it up on openbabel-devel a little while ago, see http://forums.openbabel.org/obabel-h-bug-while-adding-hydrogens-td4655976.html. This is a feature, not a bug from their perspective. We plan to implement our own add-hydrogens routine (and maybe even our own "remove-hydrogens", if I can figure that out ;-) ). I've filed a bug for this here: http://projects.openchemistry.org/issues/169 Thanks for the feedback! Dave ------------------------------------------------------------------------------ Precog is a next-generation analytics platform capable of advanced analytics on semi-structured data. The platform includes APIs for building apps and a phenomenal toolset for data science. Developers can use our toolset for easy data analysis & visualization. Get a free account! http://www2.precog.com/precogplatform/slashdotnewsletter _______________________________________________ Avogadro-devel mailing list Avogadro-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-devel
