#1 smarts

open
5
2003-10-15
2003-09-13
Anonymous
No

For SMARTS querys, could you please tell me when I
should call JOESmartsPattern.match(mol) or
JOESmartsPattern.match(mol, true). The second option
did not seem to work in several trials. It seemed to fail
to match any compound.

Thanks.

-Simon

Discussion

    • labels: --> SMARTS/SMILES
    • assigned_to: nobody --> wegner
     
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    Until now i've had no time do have a closer look. But
    additionally i think it would be helpfull to implement a
    prescreening step based on fingerprints. This will speed up
    the search dramatically.

    Regards, Joerg