On Oct 12, 2011, at 5:32 PM, Noel O'Boyle wrote:
> I'm not sure that measuring similarity based on an alignment of SMILES
> is a good idea.
The only possible advantage I've come across is to set a minimum match
size in your MCS search. What I remember is that that's not very useful.
There's overhead in making the test, and SMILES alignments are hard
to interpret. Consider:
Cl compared with C ---> largest alignment of 'C'
[2H] compared with [202Hg] ---> largest alignment of '2H' or '[2'
CC(=O)C compared with O=O ---> largest alignment of '='
N=c1cc-2n(c3c(cccc3)nc2cc1Nc4ccccc4)c5ccccc5
compared with [S-] ---> largest alignment of '-'
Andrew
da...@dalkescientific.com
------------------------------------------------------------------------------
All the data continuously generated in your IT infrastructure contains a
definitive record of customers, application performance, security
threats, fraudulent activity and more. Splunk takes this data and makes
sense of it. Business sense. IT sense. Common sense.
http://p.sf.net/sfu/splunk-d2d-oct
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
