Package index • gluedocking

All functions

calculate_box(): Calculate docking box parameters from PDB structures

check_logs(): Check docking log files and rerun failed docking jobs

convert_molecule(): Convert molecule file formats using OpenBabel

download_ligand(): Download ligand structures from PubChem

download_receptor(): Download PDB files from RCSB PDB database

parse_logs(): Parse all log files in a directory and combine results

prepare_for_gluedocking(): Configure environment for GlueDocking

prepare_ligand(): Prepare ligand files for molecular docking

prepare_receptor(): Prepare receptor PDB files for molecular docking

run_vina(): Run molecular docking with AutoDock Vina

split_alt(): Split PDB files with alternate locations

trim_receptor(): Trim receptor PDB files to keep only protein atoms

write_configs(): Generate qvina or qvina-w config files for docking