This function analyzes PDB files to determine appropriate docking box
dimensions and center coordinates based on the protein structure.
Usage
calculate_box(pdb_files, padding = 5)
Arguments
- pdb_files
Character vector of paths to PDB files
- padding
Numeric, additional padding to add around the protein in Angstroms, default 5
Value
Data frame containing file names, center coordinates (x,y,z) and box dimensions (x,y,z)
Examples
if (FALSE) { # \dontrun{
box_params <- calculate_box(pdb_files, padding = 5)
} # }