Greetings,
Is there any shape descriptor available in RDKit that can be expressed as
an array of numbers (e.g. like the 2D similarity fingerprints)?
Alternatively is anyone aware of any other implementation of such a
descriptor? The only one I know is the Ultrafast Shape Recognition (USR)
algorithm which encodes shape information into 12 floating point numbers,
but the shape information that it provides is rather poor since it was
adapted for screening millions of compounds in short time scales.
I would appreciate any advice.
best,
Thomas
--
======================================================================
Dr Thomas Evangelidis
Post-doctoral Researcher
CEITEC - Central European Institute of Technology
Masaryk University
Kamenice 5/A35/2S049,
62500 Brno, Czech Republic
email: tev...@pharm.uoa.gr
teva...@gmail.com
website: https://sites.google.com/site/thomasevangelidishomepage/
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