Skip to content

[DockFlow] Flexibilize PostDock  #44

@diegoenry

Description

@diegoenry

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 ❤️

Metadata

Metadata

Labels

No labels
No labels

Type

No type

Projects

No projects

Milestone

No milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions