autodock-getdata - instructions for getData to collect compounds

Property Value
Distribution Debian 8 (Jessie)
Repository Debian Main amd64
Package name autodock-getdata
Package version 4.2.6
Package release 2
Package architecture all
Package type deb
Installed size 50 B
Download size 18.16 KB
Official Mirror
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.


Package Version Architecture Repository
autodock-getdata_4.2.6-2_all.deb 4.2.6 all Debian Main
autodock-getdata - - -


Type URL
Binary Package autodock-getdata_4.2.6-2_all.deb
Source Package autodocksuite

Install Howto

  1. Update the package index:
    # sudo apt-get update
  2. Install autodock-getdata deb package:
    # sudo apt-get install autodock-getdata




2014-08-27 - Andreas Tille <>
autodocksuite (4.2.6-2) unstable; urgency=medium
* Fix autopkgtest dependencies (thanks for the patch to Lucas Kanashiro
Closes: #759411
2014-08-13 - Andreas Tille <>
autodocksuite (4.2.6-1) unstable; urgency=medium
[ Andreas Tille ]
* New upstream version (adapt patches)
* d/copyright: DEP5
* add autopkgtest
[ Steffen Moeller ]
* Weakened build-dependency from csh to csh|c-shell
* Added link-time compiler optimization (LTO)
2014-05-19 - Andreas Tille <>
autodocksuite ( unstable; urgency=medium
* use autotools-dev to update config.{sub, guess} for new arches
(Thanks for the patch to Logan Rosen <>)
Closes: #748637
2014-05-09 - Andreas Tille <>
autodocksuite ( unstable; urgency=medium
* Enable arch only builds
Closes: #746989
2014-04-15 - Andreas Tille <>
autodocksuite ( unstable; urgency=low
[ Steffen Moeller ]
* created list of patches introducing more 'const' - not applied
[ Charles Plessy ]
* Removed myself from Uploaders.
[ Andreas Tille ]
* debian/upstream -> debian/upstream/metadata
* debian/control:
- cme fix dpkg-control
- debhelper 9
* debian/rules:
- short dh
- fixed clean target
- run testsuite
Closes: #733206
2013-06-02 - Thorsten Alteholz <>
autodocksuite ( unstable; urgency=low
* move package from experimental to unstable
* debian/copntrol: set standard to 3.9.4 (no changes)
* debian/autodock.lintian-overrides: added for wrong spelling error
* debian/rules: add call to dh_lintian
2013-02-20 - Thorsten Alteholz <>
autodocksuite ( experimental; urgency=low
* debian/rules: remove lto flags again, does not really work
2013-02-18 - Thorsten Alteholz <>
autodocksuite ( experimental; urgency=low
* new upstream version
* add make.patch
* debian/copyright: point to GPL-2 instead of just GPL
* debian/control: add more description to autodock-test and autogrid-test
* debian/rules: add autodock/RELEASENOTES as upstream ChangeLog
* debian/rules: introduce hardening flags
* debian/rules: activate "link time optimisation"
2012-04-02 - Andreas Tille <>
autodocksuite (4.2.3-3) UNRELEASED; urgency=low
[ Charles Plessy ]
* renamed debian/upstream-metadata.yaml to debian/upstream
[ Andreas Tille ]
* debian/upstream:
- Move DOI+PMID to References
- BibTeX conform Authors
- added content of autodock-getdata.upstream-metadata.yaml
* removed autodock-getdata.upstream-metadata.yaml
2011-09-04 - Steffen Moeller <>
autodocksuite (4.2.3-2) unstable; urgency=low
* Recompilation with gcc-4.6
* Yet no link time optimisation because of compiler errors
* Added package with download instructions for getData
* Rendering debian/rules more sensitive to build errors

See Also

Package Description
autodock-test_4.2.6-2_all.deb test files for AutoDock
autodock-vina_1.1.2-3+b1_amd64.deb docking of small molecules to proteins
autodock_4.2.6-2_amd64.deb analysis of ligand binding to protein structure
autofs-hesiod_5.0.8-2+deb8u1_amd64.deb Hesiod map support for autofs
autofs-ldap_5.0.8-2+deb8u1_amd64.deb LDAP map support for autofs
autofs5-hesiod_5.0.8-2+deb8u1_all.deb transitional dummy package for 'autofs-hesiod'
autofs5-ldap_5.0.8-2+deb8u1_all.deb transitional dummy package for 'autofs-ldap'
autofs5_5.0.8-2+deb8u1_all.deb transitional dummy package for 'autofs'
autofs_5.0.8-2+deb8u1_amd64.deb kernel-based automounter for Linux
autogen-doc_5.18.4-3_all.deb automated text file generator - documentation
autogen_5.18.4-3_amd64.deb automated text file generator
autogrid-test_4.2.6-2_all.deb test files for AutoGrid
autogrid_4.2.6-2_amd64.deb pre-calculate binding of ligands to their receptor
autojump_21.7.1-1_all.deb shell extension to jump to frequently used directories
autokey-common_0.90.4-1_all.deb desktop automation utility - common data