> 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
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