Align proteins, cavities or ligands

Converts the 3D structure of protein(nucleic acid)-ligand complexes into a residue-based interaction fingerprint, computes pairwise similarities of interaction fingerprints.

Lists in a table non-covalent interactions (hydrophobic, aromatics, hydrogen bonds, ionic bonds, halogen bonds, etc...) from a 3D structure.

Converts the 3D structure of protein(nucleic acid)-ligand complexes into a generic 3D graph, putes pairwise similarities of graphs.

Detects cavities and estimate their druggability, computes a cavity fingerprint.

Various goodies: computes buried surface areas, fragments protein-bound ligand according to RECAP rules, get water molecules.