Changes for version 0.035 - 2026-09-27
- The interface has a pocket: the first partner's atoms within 6 A of the second, which is the receptor's binding site around a peptide or ligand in the order the partners are worked out. It comes with the pocket's size, charge, Kyte-Doolittle hydropathy, residue-class fractions, surface in the receptor alone and its hydrophobic share, mean relative surface and buried fraction, and packing density. The definitions are the pocket block of the pepPriML static feature script, and on 1cka all sixteen of its figures agree. It is on by default; pocket => 0 turns it off, and pocket_distance and packing_distance move its two cutoffs.
Modules
Read a molecular structure file into a hash of hashes, sequences and all, using XS for the coordinate section