Generate qvina or qvina-w config files for docking

Generate qvina or qvina-w config files for docking

Usage

write_configs(
  receptor_paths,
  ligand_paths,
  box_df,
  output_dir = "configs",
  exhaustiveness = 8
)

Arguments

receptor_paths

Character vector, full paths to receptor PDBQT files

ligand_paths

Character vector, full paths to ligand PDBQT files

box_df

Data.frame generated by calculate_box(), must contain columns: file (basename without path), center_x/center_y/center_z, size_x/size_y/size_z

output_dir

Output directory for configuration files

exhaustiveness

Integer, search intensity, default 8

Value

          All written configuration file paths (invisible return)

Examples

if (FALSE) { # \dontrun{
# Create configuration files for docking
config_files <- write_configs(
  receptor_paths = receptor_pdbqt,
  ligand_paths = ligand_pdbqt,
  box_df = box_params,
  output_dir = "configs"
)
} # }