pdb2pqr 3.6.1+dfsg-1 source package in Ubuntu
Changelog
pdb2pqr (3.6.1+dfsg-1) unstable; urgency=medium * Team Upload. * New upstream version 3.6.1+dfsg * Update patch to skip propka network test -- Nilesh Patra <email address hidden> Mon, 12 Jun 2023 23:05:08 +0530
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 | |
|---|---|---|---|---|
| Noble | release | universe | science | |
| Mantic | release | universe | science |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| pdb2pqr_3.6.1+dfsg-1.dsc | 1.8 KiB | d68a11cd956c59dcd341e4685081c801269a9236421d717951db605285f55252 |
| pdb2pqr_3.6.1+dfsg.orig.tar.xz | 7.2 MiB | 7c8587b124002a323611b7004565545731da9ea3350b89d1a7c67d5126863f98 |
| pdb2pqr_3.6.1+dfsg-1.debian.tar.xz | 9.6 KiB | 5d67facc48e503533313c3dc87f996da5858b631be7dfaf4e06bd61c2b74f7e3 |
Available diffs
- diff from 3.5.2+dfsg-3 to 3.6.1+dfsg-1 (29.8 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
- 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
