Your message dated Wed, 16 Mar 2011 10:32:09 +0000
with message-id <e1pzo1r-0005lo...@franck.debian.org>
and subject line Bug#416269: fixed in pdb2pqr 1.7-1
has caused the Debian Bug report #416269,
regarding ITP: pdb2pqr -- Converts Protein Data Bank (PDB) files to PQR
to be marked as done.
This means that you claim that the problem has been dealt with.
If this is not the case it is now your responsibility to reopen the
Bug report if necessary, and/or fix the problem forthwith.
(NB: If you are a system administrator and have no idea what this
message is talking about, this may indicate a serious mail system
misconfiguration somewhere. Please contact ow...@bugs.debian.org
immediately.)
--
416269: http://bugs.debian.org/cgi-bin/bugreport.cgi?bug=416269
Debian Bug Tracking System
Contact ow...@bugs.debian.org with problems
--- Begin Message ---
Package: wnpp
Severity: wishlist
Owner: Manuel Prinz <deb...@pinguinkiste.de>
* Package name : pdb2pqr
Version : 1.1.2
Upstream Author : Todd Dolinsky <t...@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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Description: Dies ist ein digital signierter Nachrichtenteil
--- End Message ---
--- Begin Message ---
Source: pdb2pqr
Source-Version: 1.7-1
We believe that the bug you reported is fixed in the latest version of
pdb2pqr, which is due to be installed in the Debian FTP archive:
pdb2pqr-doc_1.7-1_all.deb
to main/p/pdb2pqr/pdb2pqr-doc_1.7-1_all.deb
pdb2pqr_1.7-1.debian.tar.gz
to main/p/pdb2pqr/pdb2pqr_1.7-1.debian.tar.gz
pdb2pqr_1.7-1.dsc
to main/p/pdb2pqr/pdb2pqr_1.7-1.dsc
pdb2pqr_1.7-1_amd64.deb
to main/p/pdb2pqr/pdb2pqr_1.7-1_amd64.deb
pdb2pqr_1.7.orig.tar.gz
to main/p/pdb2pqr/pdb2pqr_1.7.orig.tar.gz
propka_1.7-1_amd64.deb
to main/p/pdb2pqr/propka_1.7-1_amd64.deb
A summary of the changes between this version and the previous one is
attached.
Thank you for reporting the bug, which will now be closed. If you
have further comments please address them to 416...@bugs.debian.org,
and the maintainer will reopen the bug report if appropriate.
Debian distribution maintenance software
pp.
Manuel Prinz <man...@debian.org> (supplier of updated pdb2pqr package)
(This message was generated automatically at their request; if you
believe that there is a problem with it please contact the archive
administrators by mailing ftpmas...@debian.org)
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Format: 1.8
Date: Sun, 30 Jan 2011 11:53:54 +0100
Source: pdb2pqr
Binary: pdb2pqr pdb2pqr-doc propka
Architecture: source amd64 all
Version: 1.7-1
Distribution: unstable
Urgency: low
Maintainer: DebiChem Team <debichem-de...@lists.alioth.debian.org>
Changed-By: Manuel Prinz <man...@debian.org>
Description:
pdb2pqr - Preparation of protein structures for electrostatics calculations
pdb2pqr-doc - example files accompanying pdb2pqr
propka - Modify the protonation state of protein structures
Closes: 416269 420734
Changes:
pdb2pqr (1.7-1) unstable; urgency=low
.
* New upstream release. Closes: #416269, #420734.
Checksums-Sha1:
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3d58c7324c445e4d4fe9d71c71a7169e14981b76 2048007 pdb2pqr_1.7.orig.tar.gz
b2eecd68ad182f2878bdc3bb7503900a1d431cc8 9526 pdb2pqr_1.7-1.debian.tar.gz
b4a8bcee97f03827a493fdc364af54302fdadec0 388250 pdb2pqr_1.7-1_amd64.deb
8eb1677c33964f94d6c52d489db56a4864e129b3 536266 pdb2pqr-doc_1.7-1_all.deb
c0acc87765f1991099ae2ade39901bc163bb3a33 48842 propka_1.7-1_amd64.deb
Checksums-Sha256:
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pdb2pqr_1.7-1.dsc
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pdb2pqr_1.7.orig.tar.gz
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pdb2pqr_1.7-1.debian.tar.gz
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pdb2pqr_1.7-1_amd64.deb
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pdb2pqr-doc_1.7-1_all.deb
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propka_1.7-1_amd64.deb
Files:
1d5cce062a276d5df8102982b69a1124 1506 science optional pdb2pqr_1.7-1.dsc
4121120ff65473f45e4e4c278499299d 2048007 science optional
pdb2pqr_1.7.orig.tar.gz
69948e7cc65244de85f98746817f8ea8 9526 science optional
pdb2pqr_1.7-1.debian.tar.gz
90719c00b591998c91719b4152922653 388250 science optional
pdb2pqr_1.7-1_amd64.deb
5ac6d0ea8efaed273b9d73e1329428fd 536266 doc optional pdb2pqr-doc_1.7-1_all.deb
7c569e18956c23444847b0f31b0f44ca 48842 science optional propka_1.7-1_amd64.deb
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