[Dock-fans] DOCK output files - Conformer clusters?

Scott Brozell sbrozell at scripps.edu
Mon Apr 7 21:59:19 PDT 2008


On Wed, 2 Apr 2008, Christian Schudoma wrote:

> the DOCK output files NAME_scored.mol2 contain a record "Cluster size" 
> for each scored position/cluster.

Yes this file contains the clusterheads.

> Is there any way to find out which conformer belongs to which cluster 
> (except re-clustering it manually of course)? They don't seem to be 
> sorted by their cluster-"membership" and there are no indices or such in 
> the conformers output (i.e. NAME_conformers.mol2)

Apparently not.
*_conformers.mol2 is ranked by score even if rank*_ligands is no.

I have forwarded this to the developers responsible for clustering
for comment.


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