pdb2pqr 2.0.0+dfsg-1 source package in Ubuntu
Changelog
pdb2pqr (2.0.0+dfsg-1) unstable; urgency=medium
* New upstream version
* cme fix dpkg-control
* Fix bashism
Closes: #772350
* Make the build reproducible by preseting URL and PREFIX (thanks for the
patch to Reiner Herrmann <email address hidden>)
Closes: #785546
-- Andreas Tille <email address hidden> Mon, 18 May 2015 09:31:58 +0200
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 |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| pdb2pqr_2.0.0+dfsg-1.dsc | 2.1 KiB | d7d28d046243c170f5d9692a867728175049bb1a60a226674cd984277ec85f89 |
| pdb2pqr_2.0.0+dfsg.orig.tar.xz | 1.7 MiB | 3e0dd1ff9e24cb9bedc0e2d9d9608d19ed73f60c2d69c20814012989a4fdf578 |
| pdb2pqr_2.0.0+dfsg-1.debian.tar.xz | 9.7 KiB | 3a2d332e1c02b4c26aa456a30c5a8280713739e927d4575ec28ce12df138e7d8 |
Available diffs
- diff from 1.9.0+dfsg-1 to 2.0.0+dfsg-1 (447.0 KiB)
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.
