I am using a tool (lemur - at lemurproject.org) for indexing and later searching. Lemur converts everything to lowercase. I am not sure I will be allowed to share the code (my code not lemur code, which is already open source), but all the details of the algorithms (including a fragmenter of my own) will be out in the next few months (hopefully). I suppose I could have wrote a different parsing module for lemur, but generating smiles strings with the alternating single/double bonds was way easier.
Bala. On Mon, Jul 7, 2008 at 6:43 PM, Rajarshi Guha <[EMAIL PROTECTED]> wrote: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > > On Jul 7, 2008, at 6:32 PM, Bala B K wrote: >> >> Thanks for the quick reply Stefan. The only reason I needed the >> different smiles string is to distinguish between the strings when >> converted to lower case. I know they are not legal smiles, but I am >> storing all of them in lower case. In that case, the difference >> between benzene and cyclohexane are lost, unless I can generate the >> alternating single/double bonds OR explicitly represent the aromatic >> bonds. > > Out of curiosity, why are you converting all SMILES to lower case (and hence > loosing information)? You mention string comparisons - are you doing some > sort of search or normalization? > > - ------------------------------------------------------------------- > Rajarshi Guha <[EMAIL PROTECTED]> > GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 > - ------------------------------------------------------------------- > I saw Elvis. He sat between me and Bigfoot on the UFO. > > > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.8 (Darwin) > > iEYEARECAAYFAkhynBsACgkQZqGSLFHnnoQbbQCgkZcClaqXhEhToi+uDtfYt9SQ > 2swAn0EpVb+2YBqVsUci49WrjRPPXVU+ > =G+nY > -----END PGP SIGNATURE----- > ------------------------------------------------------------------------- Sponsored by: SourceForge.net Community Choice Awards: VOTE NOW! Studies have shown that voting for your favorite open source project, along with a healthy diet, reduces your potential for chronic lameness and boredom. Vote Now at http://www.sourceforge.net/community/cca08 _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
