[chemfp] FPSFormat in OpenBabel

Chris Morley c.morley at gaseq.co.uk
Thu Oct 20 16:00:26 EDT 2011


In Openbabel's development code there is now an output format which
writes OpenBabel fingerprints to an fps file.

I've taken the form in
http://code.google.com/p/chem-fingerprints/wiki/ob2fps as the standard.
The fingerprint strings seem to be required to have an even number of
characters, otherwise FP4 with 307 bits would have 77 hex characters
rather than the 78 it has on this page. This will not affect the
fingerprint but might matter in how the reading and writing of fps files
are implemented.

Chris


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