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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
Build-Depends: debhelper-compat (= 13),
dh-python,
dh-sequence-sphinxdoc,
help2man,
python3-dev,
python3-numpy,
python3-pdbx,
python3-pandas <!nocheck>,
python3-propka,
python3-pytest <!nocheck>,
python3-setuptools,
python3-sphinx-rtd-theme,
python3-testfixtures <!nocheck>
Standards-Version: 4.7.2
Vcs-Browser: https://salsa.debian.org/med-team/pdb2pqr
Vcs-Git: https://salsa.debian.org/med-team/pdb2pqr.git
Homepage: https://www.poissonboltzmann.org
Package: pdb2pqr
Architecture: all
Depends: python3-numpy,
python3-pdb2pqr,
${misc:Depends},
${python3:Depends}
Suggests: apbs
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
Package: pdb2pqr-doc
Architecture: all
Multi-Arch: foreign
Section: doc
Depends: ${misc:Depends},
${sphinxdoc: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.
Package: python3-pdb2pqr
Architecture: all
Section: python
Depends: ${misc:Depends},
${python3:Depends}
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
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