Source: pdb2pqr Maintainer: Debian Med Packaging Team Uploaders: Steffen Moeller , Manuel Prinz , Andreas Tille Section: science Priority: optional Build-Depends: debhelper (>= 11~), dh-python, gfortran, swig, xmlto, openbabel, python-dev, python-numpy, scons, dos2unix Standards-Version: 4.1.5 Vcs-Browser: https://salsa.debian.org/med-team/pdb2pqr Vcs-Git: https://salsa.debian.org/med-team/pdb2pqr.git Homepage: https://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/apbs/pdb2pqr.html Package: pdb2pqr Architecture: any Depends: ${shlibs:Depends}, ${misc:Depends}, ${python:Depends}, python-numpy, python-networkx Suggests: apbs Enhances: autodocktools Provides: propka Replaces: propka Description: Preparation of protein structures for electrostatics calculations PDB2PQR is a Python software package that automates many of the common tasks of preparing structures for continuum electrostatics calculations. It thus provides a platform-independent utility for converting protein files in PDB format to PQR format. These tasks include: * Adding a limited number of missing heavy atoms to biomolecular structures * Determining side-chain pKas * Placing missing hydrogens * Optimizing the protein for favorable hydrogen bonding * Assigning charge and radius parameters from a variety of force fields . This package also includes PropKa, a tool to modify the protonation state of protein structures in the Protein Data Bank (PDB) format to match a given pKa value. It can also be used to refine NMR structures, which often yield inaccurate pKa values for some residues. Package: pdb2pqr-doc Architecture: all Section: doc Depends: ${misc:Depends} Recommends: pdb2pqr Description: example files accompanying pdb2pqr Files containing protein structures tend to become large very quickly and most users of this package will refrain from their installation, particularly on larger clusters.