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pdb2pqr 2.1.1+dfsg-5
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Source: pdb2pqr
Maintainer: Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
Uploaders: Steffen Moeller <moeller@debian.org>,
           Manuel Prinz <manuel@debian.org>,
           Andreas Tille <tille@debian.org>
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.