Ubuntu
pdb2pqr package

pdb2pqr 2.1.1+dfsg-8 source package in Ubuntu

Changelog

pdb2pqr (2.1.1+dfsg-8) unstable; urgency=medium

  * Team upload.
  * Add an autopkgtest for propka.
  * Fix Python problem causing crashes in propka.
  * Source moved to GitHub.

 -- Andrius Merkys <email address hidden>  Thu, 10 Feb 2022 09:28:48 -0500

Upload details

Uploaded by:
Debian Med
Uploaded to:
Sid
Original maintainer:
Debian Med
Architectures:
any all
Section:
science
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Jammy release universe science

Downloads

File Size SHA-256 Checksum
pdb2pqr_2.1.1+dfsg-8.dsc 2.2 KiB e55860fb917942bfdd3be81ce188a2db1731ef7bd495ea6b13cd5673c60ba2ca
pdb2pqr_2.1.1+dfsg.orig.tar.xz 5.0 MiB aef49fcf96c8990275d956c02003f4b8398c665a0defb06c8655905bbf44c43b
pdb2pqr_2.1.1+dfsg-8.debian.tar.xz 66.0 KiB 3bc6a0341f9c50ccd33e63ed5a27c9a73fe38d32e356067ab5799a469f5c6115

No changes file available.

Binary packages built by this source

pdb2pqr: 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
 .
 This package also includes PropKa, a tool to modify the protonation state of
 protein structures 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.

pdb2pqr-dbgsym: debug symbols for pdb2pqr
pdb2pqr-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.