Conformational clustering

User 2b68687bb8

21-01-2010 09:47:00


is it possible, 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?


ChemAxon efa1591b5a

29-01-2010 14:56:54

Hi there,

Hm, this is a great feature request! It's not yet possible but nothing should stop us to develop it.

It appears to me that we have all pieces of technology needed for such procedure, including rigid molecule alignment, rmsd calculation, clustering.

Btw, what would you like to use such tool for? create a pharmacophore hypothesis, or sg. else?

We'll notify you when it's available for try-out, though do not expect a solution in H1/2010.