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The actives and decoys provided as input for DockOpt should be validated prior to running many docking jobs on them.
E.g. at the moment, only .db2 files that end in either ".db2" or ".db2.gz" will allow OUTDOCK files to be parsed correctly. So, this requirement should be validated before docking in the first place.
It may also be desirable to check that the .db2 files themselves have been built correctly. This should be looked into.
The text was updated successfully, but these errors were encountered:
The actives and decoys provided as input for DockOpt should be validated prior to running many docking jobs on them.
E.g. at the moment, only .db2 files that end in either ".db2" or ".db2.gz" will allow OUTDOCK files to be parsed correctly. So, this requirement should be validated before docking in the first place.
It may also be desirable to check that the .db2 files themselves have been built correctly. This should be looked into.
The text was updated successfully, but these errors were encountered: