Table 1.

IChem modules.

Module	Purpose
pdbconv	Post‐process raw PDB files
realign	Structural alignment of two molecules
sims	Fingerprint comparison
utils	Miscellaneous
Volsite	Cavity detection and druggability prediction
IFP	Fingerprinting protein–ligand interactions
Ints	Fingerprinting protein–ligand interaction patterns
Grim	Converts protein–ligand interaction pattern in graphs
DetectPPI	predict biologically relevant PPIs[a]

[a] Protein–protein interfaces.