Just to add a bit more context. Original bug: https://github.com/openbabel/openbabel/issues/1651 PR fixing it: https://github.com/openbabel/openbabel/pull/1653
ECFP as a non-binary count based fingerprint does make sense but the current API doesn't allow it. John On Tue, 16 Apr 2019 at 04:57, Andrew Dalke <da...@dalkescientific.com> wrote: > > On Mon, Apr 15, 2019 at 10:41 AM Andrew Dalke <da...@dalkescientific.com> > wrote: > > Open Babel also implements ECFP fingerprints, which are not binary > fingerprints. > > I am in error, and I apologize. > > When I last looked at it (in April of 2017), the Open Babel API returned > hash values for each atoms. It did not return a bitstring fingerprint. > > That has since changed. The relevant commit is: > > commit a5978e1fe095abc884d3b42bbf59e92e732a50e7 > Author: John Mayfield <john.wilkinson...@gmail.com> > Date: Wed Oct 4 15:11:59 2017 +0100 > > The std::vector<int> passed in is meant to be used as bit set. > Although the raw fingerprint hashes are useful, they cannot be > provided back through this existing API point which currently > expects the hashes to be folder and or-ed in. > > My tests now show that OB does indeed return a fixed-length binary > fingerprint. > > Going back to Amber's original question, if you installed 2.4.1 then it > appears from inspecting the code that it does not return a binary > fingerprint. > > If you are using a version from source control more recent than Oct 2017, > then it does return a binary fingerprint. > > Again, my apologies for the conclusion, and for overlooking John's work. > > Andrew > da...@dalkescientific.com > > > > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
_______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
