Package: wnpp Severity: wishlist Owner: Manuel Prinz <debian@pinguinkiste.de> * Package name : pdb2pqr Version : 1.1.2 Upstream Author : Todd Dolinsky <todd@ccb.wustl.edu> * URL : http://pdb2pqr.sourceforge.net/ * License : GPL Programming Lang: Python, C Description : Converts Protein Data Bank (PDB) files to PQR From the PDB2PQR hompage: "PDB2PQR is a Python software package that automates many of the common tasks of preparing structures for continuum electrostatics calculations. This includes adding a limited number of missing heavy atoms to biomolecular structures, optimizing the protein for favorable hydrogen bonding, determining side-chain pKas, and assigning charge and radius parameters from a variety of force fields, ultimately yielding a final PQR file." PDB2PQR is a tool often used in conjunction with APBS, which is in Debian already. I have had good contact with both upstream authors in the past. -- System Information: Debian Release: 4.0 APT prefers testing APT policy: (500, 'testing') Architecture: amd64 (x86_64) Shell: /bin/sh linked to /bin/bash Kernel: Linux 2.6.18-4-amd64 Locale: LANG=de_DE.UTF-8, LC_CTYPE=de_DE.UTF-8 (charmap=UTF-8)
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