[Dock-fans] DOCK output files - Conformer clusters?
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)
*_conformers.mol2 is ranked by score even if rank*_ligands is no.
I have forwarded this to the developers responsible for clustering
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