User: Pharaxe

Retrieve Single Molecule from ZINC - struc... (1)

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The ZINC database (http;//zinc.docking.org) is a collection of substances with known structures and some chemical characterisation that are commercially available. It is freely available and a much respected resource for computational screening for functional compounds. With the ZINC ID at hand, the ZINC web site is contacted and from there the URL parsed the refence to the real data. This workflow does not scale for regular docking applications. One would retrieve a collection of data inst...

Created: 2008-08-24 | Last updated: 2008-08-25

Credits: Steffen Möller

Fetch PDB flatfile from RCSB server (1)

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Given an identifier such as '1crn' fetches the PDB format flatfile from the RCSB

Created: 2011-07-12 | Last updated: 2011-07-12

Credits: Alan Williams Tomoinn

mustang provides structural alignment of t... (3)

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This workflow experiments with the partial execution of jobs on a computational grid. The workflow elements "mustang" and "boxshade" are executed on grid nodes. Access to these resources is orchestrated with the plugin available on http://grid.inb.uni-luebeck.de. Please contact the author of this workflow for access permissions.

Created: 2008-08-20 | Last updated: 2008-08-25

Credits: Steffen Möller

Attributions: Fetch PDB flatfile from RCSB server