At the moment, only the docking configuration of the retrodock job with the best enrichment is recorded at all in the course of a DockOpt job (i.e., in best_retrodock_job/ ). It is clearly desirable to record this for all retrodock jobs, not just the best one. This information should go in the DockOpt job results CSV at the very least, and perhaps a simple text file describing the given docking configuration should be written to each retrodock job directory.
Credit to Seth Vigneron (seth.vigneron@ucsf.edu) for bringing this to my attention.
ianscottknight
commented
1 year ago
At the moment, only the docking configuration of the retrodock job with the best enrichment is recorded at all in the course of a DockOpt job (i.e., in best_retrodock_job/ ). It is clearly desirable to record this for all retrodock jobs, not just the best one. This information should go in the DockOpt job results CSV at the very least, and perhaps a simple text file describing the given docking configuration should be written to each retrodock job directory.
Credit to Seth Vigneron (seth.vigneron@ucsf.edu) for bringing this to my attention.