Question

Hi,

are there open source tools, for, given a set of conformations of a molecule, to cluster them into sets, being the criteria the RMSD between the confs and the parameter the RMSD threshold?

Thanks

Answer 1

Yes.

Use Tinker + R + Taverna (all Open Source)

• Use SUPERPOSE Tinker or QUATFIT.exe (CCL)

• Use R for clustering

• Use Taverna for automation

http://lmgtfy.com/?q=rmsd+superposition+clustering

(I know this answer is as cheap as the question)

C'mon reveal yourself, unless you are the blueobelisk bot, then keep asking.

Cheers

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