Openbabel, I would like to generate 2048 fingerprints for a library of small molecules. If possible, having them be very similar to Daylight's fingerprints would be great. >From the manual the output format designation of -xN 2048 should do this. However, not so. -xf FP2 generates a 1021 bit fingerprint, and is apparently specifically linked to FP2 and cannot be extended to 2048 bits. If anyone has a syntax that works, or if there is a circular format for specifying 2048 fingerprints, please share the syntax.
Thanks, David Covell, Ph.D. NIH
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