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Plotting

This directory contains 4 workflows.

IconLigand CNS desirability plot 

Generates radar plots for the CNS desirability MPO properties. 21.2.0 See more details on https://kni.me/w/nn2lslpXDAMCcj6Y

IconLigand CNS desirability range plot 

Generates radar plots of the CNS desirability MPO properties calculated on the LiveReport compound structures and the number of rotatable bonds with the […]

IconLigand property radar plot 

Generates a radar plot of the QikProp properties selected in the workflow. 21.2.0 See more details on https://kni.me/w/Nlr7LyM6cjkUXJLb

IconTorsion profiles 

Performes a torsion scan for a defined dihedral using MacroModel and returns the energy profile. 22.2.4 See more details on […]