Function gen_tbl

Source
pub fn gen_tbl(input_file: &str, pml: &Option<String>)
Expand description

Generates a table of Ambiguous Interaction Restraints (AIRs) based on input data.

This function reads interactor data from a JSON file, processes the interactors according to specified flags, and generates a table of AIRs.

§Arguments

  • input_file - A string slice that holds the path to the input JSON file.

§Functionality

  1. Reads interactor data from the specified JSON file.
  2. For each interactor with a non-empty structure: a. If passive_from_active is set, derives passive residues from active ones. b. If surface_as_passive is set, treats surface residues as passive. c. If filter_buried is set, removes buried residues from consideration.
  3. Creates an Air instance from the processed interactors.
  4. Generates a table of AIRs.
  5. Prints the generated table to stdout.