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Configure environment for GlueDocking

prepare_for_gluedocking.Rd

This function sets up the necessary environment variables for GlueDocking by checking and storing paths to required external tools in the R environment file.

Usage

prepare_for_gluedocking(
  python_path = NULL,
  prepare_receptor_script = NULL,
  prepare_ligand_script = NULL,
  prepare_split_alt_script = NULL,
  obabel_path = NULL,
  vina_path = NULL,
  force = FALSE
)

Arguments

python_path

Character, path to Python executable

prepare_receptor_script

Character, path to prepare_receptor4.py script

prepare_ligand_script

Character, path to prepare_ligand4.py script

prepare_split_alt_script

Character, path to prepare_pdb_split_alt_confs.py script

obabel_path

Character, path to OpenBabel executable

vina_path

Character, path to AutoDock Vina executable

force

Logical, whether to overwrite existing environment variables, default FALSE

Value

Invisibly returns TRUE if setup was successful

Examples

if (FALSE) { # \dontrun{
prepare_for_gluedocking(
  python_path = "C:/Python39/python.exe",
  prepare_receptor_script = "C:/MGLTools/scripts/prepare_receptor4.py",
  prepare_ligand_script = "C:/MGLTools/scripts/prepare_ligand4.py",
  prepare_split_alt_script = "C:/MGLTools/scripts/prepare_pdb_split_alt_confs.py",
  obabel_path = "C:/OpenBabel/bin/obabel.exe",
  vina_path = "C:/AutoDock_Vina/vina.exe"
)
} # }