Author: tille Date: Thu Sep 30 06:33:04 2010 New Revision: 2378 URL: http://svn.debian.org/viewsvn/blends?rev=2378&view=rev
Log: Added pdb2pqr Modified: projects/med/trunk/debian-med/tasks/bio projects/med/trunk/debian-med/tasks/imaging Modified: projects/med/trunk/debian-med/tasks/bio URL: http://svn.debian.org/viewsvn/blends/projects/med/trunk/debian-med/tasks/bio?rev=2378&view=diff&r1=2378&r2=2377&p1=projects/med/trunk/debian-med/tasks/bio&p2=projects/med/trunk/debian-med/tasks/bio ============================================================================== --- projects/med/trunk/debian-med/tasks/bio (original) +++ projects/med/trunk/debian-med/tasks/bio Thu Sep 30 06:33:04 2010 @@ -3002,6 +3002,23 @@ is the GeneOntology. Suggests: pdb2pqr +Homepage: http://pdb2pqr.sourceforge.net/ +License: GPL +WNPP: 416269 +Language: Python, C +Responsible: Manuel Prinz <[email protected]> +Pkg-Description: Converts Protein Data Bank (PDB) files to PQR + "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. Depends: lagan Homepage: http://lagan.stanford.edu/lagan_web/index.shtml Modified: projects/med/trunk/debian-med/tasks/imaging URL: http://svn.debian.org/viewsvn/blends/projects/med/trunk/debian-med/tasks/imaging?rev=2378&view=diff&r1=2378&r2=2377&p1=projects/med/trunk/debian-med/tasks/imaging&p2=projects/med/trunk/debian-med/tasks/imaging ============================================================================== --- projects/med/trunk/debian-med/tasks/imaging (original) +++ projects/med/trunk/debian-med/tasks/imaging Thu Sep 30 06:33:04 2010 @@ -835,6 +835,7 @@ Published-DOI: 10.1002/mrm.22406 Depends: insightapplications +Homepage: http://itk.org/ITK/resources/applications.html License: BSD WNPP: 598556 Responsible: Steve M. Robbins <[email protected]> _______________________________________________ Blends-commit mailing list [email protected] http://lists.alioth.debian.org/mailman/listinfo/blends-commit
