[Dock-fans] DOCK output files - Conformer clusters?
schudoma at mpimp-golm.mpg.de
Wed Apr 2 01:56:20 PDT 2008
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,
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