PDB2PQR

PDB2PQR is a Python software package designed to automate the preparation of biomolecular structures for continuum solvation calculations and various other modeling, analysis, and simulation tasks. It processes PDB files, adding missing heavy atoms and hydrogens, optimizing hydrogen bonding, estimating titration states, and assigning atomic charges and radii from various force fields to generate PQR files. The current version is 3.7.1, and the project maintains an active release cadence with updates typically on an annual or semi-annual basis.