deb_control_files:
- control
- md5sums
deb_fields:
Architecture: all
Depends: python3-numpy, python3-pdb2pqr, python3:any
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
Homepage: https://www.poissonboltzmann.org
Installed-Size: '32'
Maintainer: Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
Package: pdb2pqr
Priority: optional
Section: science
Suggests: apbs
Version: 3.5.2+dfsg-3
srcpkg_name: pdb2pqr
srcpkg_version: 3.5.2+dfsg-3