index.rst

API Reference

pdb2pqr

pdb2pqr

The pdb2pqr command provides a command-line interface to PDB2PQR's functionality. It is built on classes and functions in the pdb2pqr module. The API of pdb2pqr is documented here for developers who might want to directly use the PDB2PQR code.

Note

The API is still changing and there is currently no guarantee that it will remain stable between minor releases.

Forcefield support modules

definitions forcefield

Molecular structure modules

aa hydrogens ligand na biomolecule residue structures topology

I/O modules

cif io inputgen pdb

Other modules

cells config debump main psize quatfit run utilities