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[DockFlow] Flexibilize PostDock #44

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diegoenry opened this issue Jul 13, 2018 · 0 comments

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diegoenry commented Jul 13, 2018 •

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During --postdock a user may select, the final result will be a filtered.

Possible add an --output_mol2 and --output_csv file .mol2 and .csv after filters.

Number of poses / ligand. (it is always sorted ! so get the 1st one)
A total Number of LIGANDS/POSES to output, ranked BY energy.
ENERGY cut off. (default to nothing)

ChemFlow_tools used to do it using python ❤️

diegoenry assigned diegoenry and donadef

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