Hi,
I’m not sure if clustering is implemented in Openbabel, there are other options.
I’ve compared some here
https://www.macinchem.org/reviews/clustering/clustering.php
<https://www.macinchem.org/reviews/clustering/clustering.php>
Cheers
Chris
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 28 Aug 2017 11:07:50 -0300
> From: Marcos Vinicius Da Silva Santana <marcossant...@id.uff.br>
> To: openbabel-discuss@lists.sourceforge.net
> Subject: [Open Babel] Clustering in OpenBabel
> Message-ID:
> <CANr1KaCjanXH1VQ9WdACyRWkXSxMK6j=mdms_+ca94gls3i...@mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi,
> I would like to run a cluster analysis (i.e. kmeans or Jarvis-Patrick) in a
> small compound library. Is that possible with OpenBabel?
>
> Best wishes,
> Marcos Vinicius Santana
> M.Sc
> Farmac?utico
> Universidade Federal Fluminense
> Laborat?rio de Antibi?ticos, Bioqu?mica, Ensino e Modelagem Molecular
> (LABiEMol)
> Niter?i, RJ - Brazil
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