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Source: pdb2pqr
Maintainer: Debian Med <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 (>= 9),
gfortran,
swig,
xmlto,
openbabel,
python-dev,
python-numpy,
scons,
dos2unix
Standards-Version: 3.9.8
Vcs-Browser: https://anonscm.debian.org/cgit/debian-med/pdb2pqr.git
Vcs-Git: https://anonscm.debian.org/git/debian-med/pdb2pqr.git
Homepage: http://pdb2pqr.poissonboltzmann.org/pdb2pqr/
X-Python-Version: 2.7
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.
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