Hi Thomas,
There isn't currently anything there.
The RDKit had a USR (and USRCAT) implementation a few years ago, but we
removed it because of the patent on USR. Now that the patent has lapsed,
there's an active PR to re-integrate those descriptors.
There's also a PR from Guillaume Godin that implements a large number of 3D
descriptors that are known from the DRAGON software. I'm still reviewing
that one, but it should be integrated in the not-too-distant future.
Is there any particular descriptor that you're looking for?
-greg
On Fri, May 19, 2017 at 12:40 PM, Thomas Evangelidis <teva...@gmail.com>
wrote:
>
> 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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