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docking-org / pydock3

Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
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Add validation of input molecules for DockOpt #17

Open ianscottknight opened 1 year ago

ianscottknight commented 1 year ago

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.

ianscottknight commented 1 year ago

Relevant remark by Seth Vigneron (seth.vigneron@ucsf.edu):

"Oh, and on the documentation DISI page it doesn’t specify where and how to have the actives and decoys files. Other than that, it was super clear."