Hi,
you probably read about the Tanimoto being a proper metric in case of having
binary data
in Leach and Gillet 'Introduction to Chemoinformatics' chapter 5.3.1 in the
revised edition.
Best,
Philipp Thiel
> From: "David Cosgrove"
> To: "Chris Earnshaw"
> Cc:
I used to have a paper that demonstrated that the tanimoto coefficient
does, in fact, obey the triangle inequality. I fear I lost access to it
when I retired but maybe a determined google expert could rediscover it.
I expect James means what we used to call the cluster seed, i.e. the
molecule the
Hi
I'm afraid I can't help with an RDkit solution to your question, but there
are a couple of issues which should be born in mind:
1) The centroid of a cluster is a vector mean of the fingerprints of all
the members of the cluster and probably will not be represented *exactly*
by any member of
3 matches
Mail list logo
