Hi,
I would like to do smarts matching with OpenBabel, and for some
reasons I am restricted to use the command line interface.
Is there an efficient way to match a range of smarts strings against a dataset?
What I found out is that I could use the "-s" option, but I would have
to call babel once for each smarts, right?
A second option I found would be to edit the patterns.txt file and use
the FP3 fingerprint ("-ofpt -xfFP3 -xs"). I dont like the idea of
editing a file in advance, though (The smarts matching is part of some
software I am working on). Is there a way to provide an own patterns
file?
Best regards,
Martin
--
Dipl-Inf. Martin Gütlein
Phone:
+49 (0)761 203 7633 (office)
+49 (0)177 623 9499 (mobile)
Email:
guetl...@informatik.uni-freiburg.de
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