Split PDB files with alternate locations — split

This function processes PDB files to handle alternate location indicators by keeping only the specified alternate location (default is 'A') and removing others. It uses an external Python script to perform the splitting.

Usage

split_alt(
  inputs,
  output_dir = "split_alt",
  python_path = NULL,
  script_path = NULL,
  keep_label = "A"
)

Arguments

inputs: Character vector of file paths or directories containing PDB files
output_dir: Character, output directory for processed files, default "split_alt"
python_path: Character, path to Python executable, default NULL (uses GLUEDOCK_PYTHON_PATH environment variable)
script_path: Character, path to the splitting script, default NULL (uses GLUEDOCK_PREPARE_SPLIT_ALT environment variable)
keep_label: Character, alternate location label to keep, default "A"

Value

Invisibly returns a character vector of paths to successfully processed files

Examples

if (FALSE) { # \dontrun{
# Process a single PDB file
split_alt("protein.pdb", output_dir = "processed")
} # }