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 | 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 |
Available diffs
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.