Package: pdb2pqr
Version: 2.1.1+dfsg-2
Architecture: i386
Maintainer: Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
Original-Maintainer: Debian Med <debian-med-packaging@lists.alioth.debian.org>
Installed-Size: 2788
Depends: libc6 (>= 2.4), libgcc1 (>= 1:3.0), libpython2.7 (>= 2.7), libstdc++6 (>= 5.2), python:any (>= 2.6.6-7~), python2.7:any, python-numpy, python-networkx
Suggests: apbs
Enhances: autodocktools
Replaces: propka
Provides: propka
Section: science
Priority: optional
Homepage: http://pdb2pqr.poissonboltzmann.org/pdb2pqr/
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.
