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

Christian Schudoma schudoma at mpimp-golm.mpg.de
Wed Apr 2 01:56:20 PDT 2008


Hi Dock-fans,

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

Thanks in advance and best regards,

Christian Schudoma



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