[Debichem-devel] pdb2pqr_1.7-1_amd64.changes is NEW

[Debian FTP Masters]

(new) pdb2pqr-doc_1.7-1_all.deb optional doc
example files accompanying pdb2pqr
 Files containing protein structures tend to become large very quickly and
 most users of this package will refrain from their installation, particularly
 on larger clusters.
(new) pdb2pqr_1.7-1.debian.tar.gz optional science
(new) pdb2pqr_1.7-1.dsc optional science
(new) pdb2pqr_1.7-1_amd64.deb optional science
Preparation of protein structures for electrostatics calculations
 PDB2PQR is a Python software package that automates many of the common
 tasks of preparing structures for continuum electrostatics calculations.
 It thus provides a platform-independent utility for converting protein files
 in PDB format to PQR format. These tasks include:
  * Adding a limited number of missing heavy atoms to biomolecular structures
  * Determining side-chain pKas
  * Placing missing hydrogens
  * Optimizing the protein for favorable hydrogen bonding
  * Assigning charge and radius parameters from a variety of force fields
(new) pdb2pqr_1.7.orig.tar.gz optional science
(new) propka_1.7-1_amd64.deb optional science
Modify the protonation state of protein structures
 PropKa is a tool to modify the protonation state of a protein structure
 in the Protein Data Bank (PDB) format to match a given pKa value.
 It can also be used to refine NMR structures, which often yield
 inaccurate pKa values for some residues.
 .
 The PROPKA method is described in Hui Li, Andrew D. Robertson, and
 Jan H. Jensen "Very Fast Empirical Prediction and Interpretation of
 Protein pKa Values" Proteins, 2005, 61, 704-721
Changes: pdb2pqr (1.7-1) unstable; urgency=low
 .
  * New upstream release. Closes: #416269, #420734.


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Announcing to debian-devel-changes at lists.debian.org
Closing bugs: 416269 420734 


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