docking-org / pydock3

Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
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Improve DockOpt report visualizations by standardizing color and ordering #24

Open ianscottknight opened 1 year ago

ianscottknight commented 1 year ago

@jir322 suggests:

"Ruben (@rcloete) is showing me plots of charge and vdw, elec, desol comparing actives and decoys.

unfortunately, blue in properties means actives and red means decoys while in the violin plots of charge blue means decoys and red means actives

can we change the defaults to be consistent please?"

Moreover, I think that the order of plots should be taken into account. E.g., the subplots of energy categories in the energy plot should be arranged such that total comes first or last (currently not the case since it is alphabetical).