pdb2pqr 1.8+dfsg-1 source package in Ubuntu
Changelog
pdb2pqr (1.8+dfsg-1) unstable; urgency=low
[ Manuel Prinz ]
* Fixed build issues on HURD. Thanks to Barry deFreese for the patch!
Closes: 674976.
* Pass hardening flags to linker. Added fix-hardening.patch, changed
debian/rules.
[ Andreas Tille ]
* Use '+dfsg' appendix to mark repackaged upstream source (adapted
debian/watch)
* debian/rules:
- repackaging is done using enhanced uscan
- s/autotools-dev/autotools_dev/
Closes: #727491
* debian/control:
- cme fix dpkg-control
- canonical Vcs fields
* debian/copyright: DEP5
-- Andreas Tille <email address hidden> Thu, 24 Oct 2013 09:34:23 +0200
Upload details
- Uploaded by:
- Debian Med
- Uploaded to:
- Sid
- Original maintainer:
- Debian Med
- Architectures:
- any all
- Section:
- science
- Urgency:
- Low Urgency
See full publishing history Publishing
| Series | Published | Component | Section | |
|---|---|---|---|---|
| Trusty | release | universe | science |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| pdb2pqr_1.8+dfsg-1.dsc | 1.5 KiB | e0c3044af34b39ac996ba3db2b12d93ea671f9ab7c9224369f50d31e0e1fdc50 |
| pdb2pqr_1.8+dfsg.orig.tar.xz | 1.1 MiB | 193969490a770bbade8643ba55b68fabbb22dbe58d41354bb6e120d774770463 |
| pdb2pqr_1.8+dfsg-1.debian.tar.gz | 10.3 KiB | 74a04affcde849f2be111026138079ac5a056ea53c4cfc2d245e7a8f9709ee1e |
Available diffs
- diff from 1.8-1 to 1.8+dfsg-1 (4.9 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.
