pdb2pqr 2.1.0+dfsg-1 source package in Ubuntu
Changelog
pdb2pqr (2.1.0+dfsg-1) unstable; urgency=medium * Moved to Git * New upstream version * Add lintian overrides for false positives source-is-missing * Remove unused JS files via Files-Excluded -- Andreas Tille <email address hidden> Fri, 08 Jan 2016 11:06:14 +0100
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 | |
|---|---|---|---|---|
| Xenial | release | universe | science |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| pdb2pqr_2.1.0+dfsg-1.dsc | 2.1 KiB | e35313e9f7576e1a54f831c3dee2bc7708a3d31672b378e6d87614d5a71f3ab3 |
| pdb2pqr_2.1.0+dfsg.orig.tar.xz | 4.8 MiB | 96b643c7cc01685329692d27eaeee9fdddc64c2ef837bcdb9bf4e6e247761da0 |
| pdb2pqr_2.1.0+dfsg-1.debian.tar.xz | 10.1 KiB | 6985362b4bb3d95a30c9610e822c990dfd0f74dd73fbd6731e99ee5918087701 |
Available diffs
- diff from 2.0.0+dfsg-2 to 2.1.0+dfsg-1 (4.8 MiB)
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-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.
