On 3/17/11 11:40 AM, andi wrote: > Hey everyone, I am kind of new to openbabel, but I was wondering if there is > a way to produce fragments given one or more molecules. And if not, anything > close to what openbabel supports > > An example is like the one on the openbabel documention page at address: > > http://openbabel.org/docs/2.3.0/Cheminf101/search.html#what-is-indexing
The choice of how to do fragments is highly dependent on why you need the fragments. For example, fragments designed for indexing a chemical database might be quite different than fragments used to predict pharmacological similarity. There is no single method that works for everyone. Craig ------------------------------------------------------------------------------ Colocation vs. Managed Hosting A question and answer guide to determining the best fit for your organization - today and in the future. http://p.sf.net/sfu/internap-sfd2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
