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 Open-Source ultimaker ultimaker (Ultimaker) / debian-backup Project
A certifiably-awesome open-source package repository curated by Ultimaker, hosted by Cloudsmith.
Note: Packages in this repository are licensed as GNU General Public License v3.0 or later (dependencies may be licensed differently).

Debian logo autodock-getdata  4.2.6-6

One-liner (summary)

instructions for getData to collect compounds

Description

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.

License

Unknown

Size

18.4 KB

Downloads

3

Status  Completed
Checksum (MD5) 43239f842d9ee5844241365a42366c5e
Checksum (SHA-1) a2da84553e06e71a3b2873241ccd5813dfe10406
Checksum (SHA-256) 6852c39a9e3613f4109ee184b1688d8252e480f4476bb1aa21bbf20878935595
Checksum (SHA-512) b46cb2a03ec5f820d36d51df7198741d1bdac877068cfe6f3cea273a4d02f24d18…
GPG Signature
GPG Fingerprint c0a114330029b468b1146f70c334efcb2c4f9be3
Distribution debian/buster - Debian - 10 (Buster)
Storage Region  Dublin, Ireland
Type  Binary (contains binaries and binary artifacts)
Uploaded At 1 year, 1 month ago
Uploaded By alex-borro
Slug Id autodock-getdata_426-6_alldeb-uzoz
Unique Id C6geIJe9V5pW
Version (Raw) 4.2.6-6
Version (Parsed)
  • Major: 4
  • Minor: 2
  • Patch: 6
  • Pre (Str): (empty)
  • Pre (Num Array): 6
  • Type: SemVer (Strict)
  extended metadata
Homepage http://autodock.scripps.edu/
Installed Size 29.0 KB
Maintainer Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
Priority optional
Section science
Source autodocksuite
pkg autodock-getdata_4.2.6-6_all.deb 3
18.4 KB
md5 sha1 sha256 sha512
Package Contents (autodock-getdata_4.2.6-6_all.deb)
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This package has 12 files/directories.

Dependencies

4

Checksum (md5)

0c75988fbc8689afbeb099d88ac746eb

Recommends
getdata
Suggests
autodock
Suggests
autodocktools
Suggests
autogrid

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<a href="https://cloudsmith.io/~ultimaker/repos/debian-backup/packages/detail/deb/autodock-getdata/4.2.6-6/a=all;xc=main;d=debian%252Fbuster;t=binary/"><img src="https://api.cloudsmith.com/v1/badges/version/ultimaker/debian-backup/deb/autodock-getdata/4.2.6-6/a=all;xc=main;d=debian%252Fbuster;t=binary/?render=true" alt="This version of 'autodock-getdata' @ Cloudsmith" /></a>

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These instructions assume you have setup the repository first (or read it).

To install/use autodock-getdata @ version 4.2.6-6 ...

To install packages, you can quickly setup the repository automatically (recommended):

curl -1sLf \
  'https://dl.cloudsmith.io/public/ultimaker/debian-backup/setup.deb.sh' \
  | sudo -E bash

If you need to force a specific distribution, release/version, architecture, or component (if supported), you can also do that (e.g. if your system is compatible but not identical):

curl -1sLf \
  'https://dl.cloudsmith.io/public/ultimaker/debian-backup/setup.deb.sh' \
  | sudo -E distro=debian codename=buster arch=ARCH component=COMPONENT bash

or ... you can manually configure it yourself before installing packages:

apt-get install -y debian-keyring  # debian only
apt-get install -y debian-archive-keyring  # debian only
apt-get install -y apt-transport-https
# For Debian Stretch, Ubuntu 16.04 and later
keyring_location=/usr/share/keyrings/ultimaker-debian-backup-archive-keyring.gpg
# For Debian Jessie, Ubuntu 15.10 and earlier
keyring_location=/etc/apt/trusted.gpg.d/ultimaker-debian-backup.gpg
curl -1sLf 'https://dl.cloudsmith.io/public/ultimaker/debian-backup/gpg.C334EFCB2C4F9BE3.key' |  gpg --dearmor >> ${keyring_location}
curl -1sLf 'https://dl.cloudsmith.io/public/ultimaker/debian-backup/config.deb.txt?distro=debian&codename=buster&component=main' > /etc/apt/sources.list.d/ultimaker-debian-backup.list
sudo chmod 644 ${keyring_location}
sudo chmod 644 /etc/apt/sources.list.d/ultimaker-debian-backup.list
apt-get update
sudo apt-get install autodock-getdata=4.2.6-6
Warning: Note that this package is for Debian 10 (Buster) / all and may only work for that configuration.
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