Dear Markus, On Wed, Jun 18, 2008 at 9:11 AM, markus <[email protected]> wrote: >> > Oh, sorry. > You where right: Somehow I lost my entries in the .profile. > Now I am able to launch the Gui, but somehow I can not import a sdf. > When I choose Molecules->Browser there Is just the option 'from Database' > enabled. However the 'File' option is highlighted in gray. > So how do I import Molecules from sd-format? > I allready scrolled the Doku (and the 'getting started...').
I'm afraid that the GUI was designed to work primarily with molecules in databases, not SD files. It's also quite out of date and not really actively maintained. You could try creating a molecule database using the $RDBASE/Projects/DbCLI functionality (http://code.google.com/p/rdkit/wiki/UsingTheDbCLI), but I'm not sure that will work either. There will eventually be at least a partial rewrite of the GUI code to do things like display molecules from an SD file, but that's going to take a while. -greg
