On Fri, Jul 10, 2009 at 1:37 PM, Stefan Kuhn<stefan.k...@ebi.ac.uk> wrote: >> According to this, CCCC is a substructure of CCCN (it could be a >> coincidence of course, but like I said, this is my only test case so I >> am suspicious). > > Just one remark: It does not mean that CCCC is a substructure of CCCN - the > fingerprint is a prefiltering only. What it means is that the discriminatory > power of the fingerprint has decreased (and for a case it really should > handle), which is bad. But strictly speaking you can not say that a > substructure relationship has been introduced.
Excellent point! Thanx for bringing that up. Egon -- Post-doc @ Uppsala University http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------------ Enter the BlackBerry Developer Challenge This is your chance to win up to $100,000 in prizes! For a limited time, vendors submitting new applications to BlackBerry App World(TM) will have the opportunity to enter the BlackBerry Developer Challenge. See full prize details at: http://p.sf.net/sfu/Challenge _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
