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Bug#416269: marked as done (ITP: pdb2pqr -- Converts Protein Data Bank (PDB) files to PQR)

Your message dated Wed, 16 Mar 2011 10:32:09 +0000
with message-id <E1Pzo1R-0005LO-Uq@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 owner@bugs.debian.org
immediately.)


-- 
416269: http://bugs.debian.org/cgi-bin/bugreport.cgi?bug=416269
Debian Bug Tracking System
Contact owner@bugs.debian.org with problems
--- Begin Message --- 
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)

Attachment: signature.asc
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 416269@bugs.debian.org,
and the maintainer will reopen the bug report if appropriate.

Debian distribution maintenance software
pp.
Manuel Prinz <manuel@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 ftpmaster@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-devel@lists.alioth.debian.org>
Changed-By: Manuel Prinz <manuel@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: 
 bb145d4c59b7c0df94fd36ce82183be181323dff 1506 pdb2pqr_1.7-1.dsc
 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: 
 a3459abe5993af8ef0c92a53488abeedd253fcef3c417254b3d0415826509c56 1506 pdb2pqr_1.7-1.dsc
 9cc5a2622085d7cb127c413d0b93dce18db937dcbe7831bd274cd7d5c041684c 2048007 pdb2pqr_1.7.orig.tar.gz
 ffc7cff8804d4d2d0a5f659ebf31e5c218c1f944f9bceff71c11ca82140157ca 9526 pdb2pqr_1.7-1.debian.tar.gz
 134c28891640818e0f69eceb06c03e316e5dc786f02cd0067cb9d96e2f345c62 388250 pdb2pqr_1.7-1_amd64.deb
 0ba8e724a56769a299f8d7c63daf201f88d1abe2cf236a6796914356da2325a3 536266 pdb2pqr-doc_1.7-1_all.deb
 b131dc0f79f094e7d20d34d937dfebd7f167855a675942eafe274ad794114f0a 48842 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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--- End Message ---
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