compute_by_square: compute_by_square

View source: R/Docking_Functions.R

compute_by_squareR Documentation

compute_by_square

Description

Performs docking completing a rectangle.

Usage

compute_by_square(
  bio_assay_pdbqt,
  drug_pdbqt_paths,
  output_path,
  bio_assay_paths,
  exhaust = 40,
  save_control_matrix_path,
  verbose = TRUE
)

Arguments

bio_assay_pdbqt

vector with the absolute paths to the pdbqt files of the proteic structures we want to dock.

drug_pdbqt_paths

vector with the absolute paths to the drug pdbqt files.

output_path

string indicating the folder where docking data should be stored.

bio_assay_paths

Vector indicating the absolute paths to the pdb files for the protein structures.

exhaust

Exhaustiveness parameter for vina.

verbose

Logical value. Print information or not.

path_save_control_matrix_path

Path where the control matrix will be sotored or has been saved previouly.

Examples

## Not run: 
compute_by_square(bio_assay_pdbqt,drug_pdbqt_paths,output_path,bio_assay_paths,exhaust = 40,path_save_control_matrix_path,verbose = TRUE)

## End(Not run)


jfores/DocTDA documentation built on March 19, 2022, 9:37 p.m.