pub fn gaps_around_ligand(pdb: &PDB) -> Vec<Gap>Expand description
Finds pairs of atoms between a ligand and nearby protein residues within a certain distance.
This function processes the given PDB structure to identify heteroatoms (ligand atoms) and
their neighboring atoms within a specified distance threshold (5.0 Å). It then finds the closest
protein atom for each ligand atom and returns a vector of Pair structures containing information
about the ligand atom and its closest protein atom. The result is a list of ligand-protein pairs
and their corresponding distance, residue, and chain information.