| Re: Display Full Similarity Matrix [message #145 is a reply to message #144] |
Fri, 15 January 2016 22:45  |
thomas
Messages: 655
Registered: June 2014
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Senior Member |
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The Flexophore is the only descriptor that give self-similarity values slightly below 1.0,
because under the hood the Flexophore is generated from a fresh set of representative conformers,
which every time look a little different. Nevertheless, similarity values from two different
Flexophore descriptors should usually be above 0.99 if both were generated from the same molecule.
Structure filters, chemsim() function or graphical view axis all use the same flexophore similarity
calculation, but have the same issue that there is a slight variation in similarity values, if the
flexophore is calculated multiple times.
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