pdb2pqr 3.5.2+dfsg-2 source package in Ubuntu
Changelog
pdb2pqr (3.5.2+dfsg-2) unstable; urgency=medium * Team upload. * Add missing pytest-3 autopkgtest dependencies. * Standards-Version: 4.6.0 (routine-update) * debhelper-compat 13 (routine-update) -- Andrius Merkys <email address hidden> Mon, 14 Mar 2022 01:27:58 -0400
Upload details
- Uploaded by:
- Debian Med
- Uploaded to:
- Sid
- Original maintainer:
- Debian Med
- Architectures:
- all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| pdb2pqr_3.5.2+dfsg-2.dsc | 2.4 KiB | 3593661e392c6e0dfd4ace856d2586e1379f7855162d40c019cc598d373ab24a |
| pdb2pqr_3.5.2+dfsg.orig.tar.xz | 7.2 MiB | 93e762efa915c86cabdb23756a4ebf7f30b9e10f92cdcd7909bd3066d6a128c0 |
| pdb2pqr_3.5.2+dfsg-2.debian.tar.xz | 9.4 KiB | c4c7ccd93ae164d086b351cc69d35c920d94099368c920d8a2e25397d2b385f2 |
Available diffs
- diff from 2.1.1+dfsg-8 to 3.5.2+dfsg-2 (22.5 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
- 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.
- python3-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
