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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 pydock3 command for making visualizations of extant retrodock job results #25

Open ianscottknight opened 1 year ago

ianscottknight commented 1 year ago

Per #6, plots are made in DockOpt only for the retrodock job with the best enrichment. This was intended to reduce the runtime of DockOpt for large number of tested docking configurations, as seeing plots generally only matters for the best job(s). After talking with Seth Vigneron (seth.vigneron@ucsf.edu), I realized that it would be desirable for the user to be able to generate these visualizations of finished retrodock jobs on the fly in the command line (see #22).

E.g., "pydock3 retrodock - plot" or something like that.

jir322 commented 1 year ago

I concur. good call. As much as makes sense, we should expose useful tools for ad hoc use.

On Thu, Dec 1, 2022 at 10:05 PM Ian Scott Knight @.***> wrote:

Per #6 https://github.com/docking-org/pydock3/issues/6, plots are made in DockOpt only for the retrodock job with the best enrichment. This was intended to reduce the runtime of DockOpt for large number of tested docking configurations, as seeing plot generally only matters for the best job(s). After talking with Seth Vigneron @.***), I realized that it would be desirable for the user to be able to generate these visualizations of finished retrodock jobs on the fly in the command line (see #22 https://github.com/docking-org/pydock3/issues/22).

E.g., "pydock3 retrodock - plot" or something like that.

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