Convert to smiles and search for "." or else call Molecule.OBMol.Separate and look at the number of components.
- Noel On 4 July 2011 02:04, Andrew Fant <[email protected]> wrote: > Is there a simple way to determine if there are multiple unlinked fragments > in a molecule from pybel? I'm trying to clean out a bunch of old compound > lists that I inherited, and since I have to do it once, I might as well try > to avoid doing it a second time. > > Thanks, > Andy > > > ------------------------------------------------------------------------------ > All of the data generated in your IT infrastructure is seriously valuable. > Why? It contains a definitive record of application performance, security > threats, fraudulent activity, and more. Splunk takes this data and makes > sense of it. IT sense. And common sense. > http://p.sf.net/sfu/splunk-d2d-c2 > _______________________________________________ > OpenBabel-scripting mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/openbabel-scripting > ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2d-c2 _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
