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Published 20 hours ago • verified publisher icon IFMlab

[DockFlow] Flexibilize PostDock

Open diegoenry opened this issue 5 years ago • 0 comments

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.

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

ChemFlow_tools used to do it using python :heart:

diegoenry avatar Jul 13 '18 14:07 diegoenry