Bug#416269: ITP: pdb2pqr -- Converts Protein Data Bank (PDB) files to PQR
Hi, On Mon, Dec 08, 2008 at 11:34:03AM +0100, Manuel Prinz wrote: Am Samstag, den 06.12.2008, 16:57 +0100 schrieb Michael Banck: Hi, any news on this? Not yet. I pinged upstream about the current status. What exact license issues were there? Mostly copyright issues. I do not have the exact list at hand (different box) but will send it to you later today or tomorrow. Any news about this? Michael -- To UNSUBSCRIBE, email to debian-wnpp-requ...@lists.debian.org with a subject of unsubscribe. Trouble? Contact listmas...@lists.debian.org
Bug#416269: ITP: pdb2pqr -- Converts Protein Data Bank (PDB) files to PQR
Am Mittwoch, den 15.07.2009, 14:58 +0200 schrieb Michael Banck: Any news about this? I will have a look at the new upstream version this weekend, Open MPI kept me busy. Preliminary packaging is still available in Debian Med, though I'd prefer putting it in Debian Science or Debichem. Any preferences? Best regards Manuel -- To UNSUBSCRIBE, email to debian-wnpp-requ...@lists.debian.org with a subject of unsubscribe. Trouble? Contact listmas...@lists.debian.org
Bug#416269: ITP: pdb2pqr -- Converts Protein Data Bank (PDB) files to PQR
Hi, On Wed, Jul 15, 2009 at 03:34:02PM +0200, Manuel Prinz wrote: Am Mittwoch, den 15.07.2009, 14:58 +0200 schrieb Michael Banck: Any news about this? I will have a look at the new upstream version this weekend, Open MPI kept me busy. Preliminary packaging is still available in Debian Med, though I'd prefer putting it in Debian Science or Debichem. Any preferences? As pdb2pqr is tighlty coupled to apbs and thus pymol, which are already maintained by debichem, I think maintaining pdb2pqr in Debichem as well would make the most sense. And I would be certainly willing to co-maintain it (provided you prefer svn to git; otherwise I will have to first get myself on speed with git). cheers, Michael -- To UNSUBSCRIBE, email to debian-wnpp-requ...@lists.debian.org with a subject of unsubscribe. Trouble? Contact listmas...@lists.debian.org
Bug#416269: ITP: pdb2pqr -- Converts Protein Data Bank (PDB) files to PQR
Am Mittwoch, den 15.07.2009, 16:04 +0200 schrieb Michael Banck: As pdb2pqr is tighlty coupled to apbs and thus pymol, which are already maintained by debichem, I think maintaining pdb2pqr in Debichem as well would make the most sense. And I would be certainly willing to co-maintain it Thanks for your offer! I'd go for Debichem then. (provided you prefer svn to git; otherwise I will have to first get myself on speed with git). I prefer Git over SVN but I don't mind maintaining it in SVN. Best regards Manuel -- To UNSUBSCRIBE, email to debian-wnpp-requ...@lists.debian.org with a subject of unsubscribe. Trouble? Contact listmas...@lists.debian.org
Bug#416269: ITP: pdb2pqr -- Converts Protein Data Bank (PDB) files to PQR
Hi Michael! Am Samstag, den 06.12.2008, 16:57 +0100 schrieb Michael Banck: Hi, any news on this? Not yet. I pinged upstream about the current status. What exact license issues were there? Mostly copyright issues. I do not have the exact list at hand (different box) but will send it to you later today or tomorrow. Best regards Manuel signature.asc Description: Dies ist ein digital signierter Nachrichtenteil
Bug#416269: ITP: pdb2pqr -- Converts Protein Data Bank (PDB) files to PQR
Hi, any news on this? What exact license issues were there? cheers, Michael -- To UNSUBSCRIBE, email to [EMAIL PROTECTED] with a subject of unsubscribe. Trouble? Contact [EMAIL PROTECTED]
Bug#416269: ITP: pdb2pqr -- Converts Protein Data Bank (PDB) files to PQR
Hi Michael, thanks for your interest and sponsoring offer! I packaged PDB2PQR with the help of Steffen Möller (CC'ed). The package is ready but was rejected due to license issues. Upstream promised to take care of that but due to holidays this will take some time, so it will not make it into Lenny. I'm sorry about that but we didn't noticed these issues earlier. If you are interested in an preliminary package, you can checkout our work from the Debian Med SVN repository, namely svn://svn.debian.org/svn/debian-med/trunk/packages/pdb2pqr/trunk/ We are very happy about feedback, good or bad, since noone tested it besides us yet. Best regards Manuel signature.asc Description: Dies ist ein digital signierter Nachrichtenteil
Bug#416269: ITP: pdb2pqr -- Converts Protein Data Bank (PDB) files to PQR
Hi Manuel, what is the status of your pdb2pqr ITP? Do you need help packaging, or are there other outstanding issues? In case you need a sponsor, I could do that. cheers, Michael -- To UNSUBSCRIBE, email to [EMAIL PROTECTED] with a subject of unsubscribe. Trouble? Contact [EMAIL PROTECTED]
Bug#416269: ITP: pdb2pqr -- Converts Protein Data Bank (PDB) files to PQR
Package: wnpp Severity: wishlist Owner: Manuel Prinz [EMAIL PROTECTED] * Package name: pdb2pqr Version : 1.1.2 Upstream Author : Todd Dolinsky [EMAIL PROTECTED] * 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) signature.asc Description: Dies ist ein digital signierter Nachrichtenteil
