Hi Bala, On 9/6/07, Bala B K <[EMAIL PROTECTED]> wrote: > I am using CDK to generate SMILES strings and for some molecules it > takes a very long time. I would like to know if there is a way to set > a timeout (just like AllRingsFinder) for SmilesGenerator as well. In > particular, for the Pubchem molecule with CID 24763 [1] > SmilesGenerator takes over an hour!
Please file that as a bug report, so that it does not get lost. > Also, to generate the SMILES string for this molecule, I had to add > more prime numbers to the math.Primes class (I added all primes less > than 19,697) [2]. Applied in SVN trunk/. Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2005. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
