Hi, On Tue, Oct 16, 2012 at 7:41 PM, J Birch <birchsp...@gmail.com> wrote: > Is there an algorithm that will fragment a molecule finding all 'fragments', > not 'paths' in the given molecule within a certain size, say 3-7? I am not > sure if Fingerprinting does this.
Subgraph enumeration algorithms do this. See Andrew Dalke's blog post: http://www.dalkescientific.com/writings/diary/archive/2011/01/13/faster_subgraph_enumeration.html or mine: http://timvdm.blogspot.be/2012/08/unique-subgraphs-in-puchems-compound.html Tim > Birch > ------------------------------------------------------------------------------ > Don't let slow site performance ruin your business. Deploy New Relic APM > Deploy New Relic app performance management and know exactly > what is happening inside your Ruby, Python, PHP, Java, and .NET app > Try New Relic at no cost today and get our sweet Data Nerd shirt too! > http://p.sf.net/sfu/newrelic-dev2dev > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Don't let slow site performance ruin your business. Deploy New Relic APM Deploy New Relic app performance management and know exactly what is happening inside your Ruby, Python, PHP, Java, and .NET app Try New Relic at no cost today and get our sweet Data Nerd shirt too! http://p.sf.net/sfu/newrelic-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
