On 5/4/07, sushil ronghe <[EMAIL PROTECTED]> wrote:
What do you think about making a substructure search that will give us
only
Maximum substructure( in faster way and not calculating the other
substructure)
through UIT.
I'm not sure I see how one can determine the MCSS without determining all of
them? You have to get the maximum with respect to some other things right?
If I understand you correctly, our approach would lead to combinatorial
explosion, since you would first try and match the whole SMILES string, and
then proceed by removing atoms/bonds - but you need to consider various
combinations of them to fully explore the space of all possible
substructures.
I think the current way the UIT does it is efficient (generating the Rgraph
etc)
--
Rajarshi Guha
-------------------------------------------------------------------------
This SF.net email is sponsored by DB2 Express
Download DB2 Express C - the FREE version of DB2 express and take
control of your XML. No limits. Just data. Click to get it now.
http://sourceforge.net/powerbar/db2/
_______________________________________________
Cdk-user mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/cdk-user
