autodocksuite 4.2.6-7 source package in Ubuntu
Changelog
autodocksuite (4.2.6-7) unstable; urgency=medium
[ Jelmer Vernooij ]
* Use secure copyright file specification URI.
* Trim trailing whitespace.
[ Andreas Tille ]
* Use 2to3 to port from Python2 to Python3
Closes: #942909
* debhelper-compat 12
* Standards-Version: 4.4.1
* Respect DEB_BUILD_OPTIONS in override_dh_auto_test target
* Remove trailing whitespace in debian/copyright
* Remove trailing whitespace in debian/rules
* autopkgtest: s/ADTTMP/AUTOPKGTEST_TMP/g
* debian/copyright: use spaces rather than tabs to start continuation
lines.
* Remove obsolete field Name from debian/upstream/metadata (already
present in machine-readable debian/copyright).
-- Andreas Tille <email address hidden> Fri, 10 Jan 2020 15:30:43 +0100
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 |
|---|---|---|
| autodocksuite_4.2.6-7.dsc | 2.4 KiB | 5011f6052e24ec56ce466e08d96e383908be5ec18881773865a78b790c5e34f3 |
| autodocksuite_4.2.6.orig.tar.gz | 33.8 MiB | 4b24ce4baf216a5e1a6a79bb664eeed684aed17cede64ff0061aa1bcc17874c4 |
| autodocksuite_4.2.6-7.debian.tar.xz | 18.3 KiB | ebd96e277a90c15ce0e5e64e1d84c9010527f2f5729499b5e556b8d7d2811897 |
Available diffs
- diff from 4.2.6-6 to 4.2.6-7 (10.5 KiB)
No changes file available.
Binary packages built by this source
- autodock: analysis of ligand binding to protein structure
AutoDock is a prime representative of the programs addressing the
simulation of the docking of fairly small chemical ligands to rather big
protein receptors. Earlier versions had all flexibility in the ligands
while the protein was kept rather ridgid. This latest version 4 also
allows for a flexibility of selected sidechains of surface residues,
i.e., takes the rotamers into account.
.
The AutoDock program performs the docking of the ligand to a set of
grids describing the target protein. AutoGrid pre-calculates these grids.
- autodock-dbgsym: debug symbols for autodock
- autodock-getdata: instructions for getData to collect compounds
This package provides instructions for getData to retrieve
descriptions for sets of molecular compounds that can be used
directly as input for autodock. The data is not provided
direclty by this package. Only the instructions for the download
are maintained here.
.
The FightAids@Home project of the World Community Grid publicly
provides the input sets of their runs. The original structures
come from the ZINC database and have been processed from the
mol2 to pdbqt format by the Scripps institute:
* asinex
* chembridge_buildingblocks_ pdbqt_1000split
* drugbank_nutraceutics
* drugbank_smallmol
* fda_approved
* human_metabolome_pdbqt_ 1000split
* otava
* zinc_natural_products
.
Please cite the ZINC database when using that data.
- autodock-test: test files for AutoDock
AutoDock is a prime representative of the programs addressing the
simulation of the docking of fairly small chemical ligands to rather big
protein receptors. Earlier versions had all flexibility in the ligands
while the protein was kept rather ridgid. This latest version 4 also
allows for a flexibility of selected sidechains of surface residues,
i.e., takes the rotamers into account.
.
This package contain the test files for the AutoDock program.
- autogrid: pre-calculate binding of ligands to their receptor
The AutoDockSuite addresses the molecular analysis of the docking of
a smaller chemical compounds to their receptors of known three-dimensional
structure.
.
The AutoGrid program performs pre-calculations for the docking of a
ligand to a set of grids that describe the effect that the protein has
on point charges. The effect of these forces on the ligand is then
analysed by the AutoDock program.
- autogrid-dbgsym: debug symbols for autogrid
- autogrid-test: test files for AutoGrid
The AutoDockSuite addresses the molecular analysis of the docking of
a smaller chemical compounds to their receptors of known three-dimensional
structure.
.
This package contain the test files for the AutoGrid program.
