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.
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
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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