Hi,
I would like to have the corresponding fragment for each bit of the fp2
fingerprint.
Using the -s param (as described by Noel here:
http://forums.openbabel.org/Need-help-in-calculationg-tanimoto-coefficient-td3233604.html)
is not very practical for what I want to do, I would prefer a list of 1024
smarts strings.
Is this available somewhere?
Cheers,
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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