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AndrewRadev / protein-runway

Integrated Bioinformatics Project
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Validate that a topology file and a trajectory fit together #20

Closed AndrewRadev closed 1 week ago

AndrewRadev commented 1 month ago

If we use the wrong PDB for the trajectory, it'll blow up at some point, but it's better that it blows up sooner. A snakemake step that QAs the compatibility between the two would be nice.

Update: Instead of a PDB, we should be checking trajectory and topology.

AndrewRadev commented 1 week ago

This is probably unnecessary as a separate step. Let's ignore this for now.