pdb2pqr 2.1.1+dfsg-7build2 source package in Ubuntu
Changelog
pdb2pqr (2.1.1+dfsg-7build2) jammy; urgency=medium * No-change rebuild with Python 3.10 as default version -- Graham Inggs <email address hidden> Sat, 15 Jan 2022 09:02:43 +0000
Upload details
- Uploaded by:
- Graham Inggs
- Uploaded to:
- Jammy
- 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_2.1.1+dfsg.orig.tar.xz | 5.0 MiB | aef49fcf96c8990275d956c02003f4b8398c665a0defb06c8655905bbf44c43b |
| pdb2pqr_2.1.1+dfsg-7build2.debian.tar.xz | 66.1 KiB | 5fbb2e58aec84d35fd5a95969c38f2e9ff5691ecee83f5b9538f3a7b593913fc |
| pdb2pqr_2.1.1+dfsg-7build2.dsc | 2.3 KiB | c6146035e57c7c7e285a2117dcac5962670bc4cfb60dc606e3b8498b30fd6e70 |
Available diffs
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.
