Workflows

Atom typing of molecules from database (1)

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This workflow loads molecules from a database. For each molecule the atom type gets perceived. The output of this workflow are a couple of text files. The frist text file contains all molecule id's which are loaded from the database. The second text file contains all molecules which had problems with the atom typing. This file contains the molecule id and the atom which caused the problem. The last output file, a pdf, contains all structures of the molecules which caused problems during the a...

Created: 2008-09-06

Credits: Thomasku

Structural alignment of arbitrary number o... (1)

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This grid-executed Mustang application performs a structural alignment of protein sequences. The number of arguments is variable, in principle, but is shown here for three. The application is executed via the Taverna-ARC plugin on a machine of the NorduGrid. Although your machine can be a part of it, you may prefer to wait for a later version of that interface that does not require grid certificates.

Created: 2008-09-02

Credits: Steffen Möller Fxtentacle

Attributions: Fetch PDB flatfile from RCSB server

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

tRNAscan (1)

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Search a nucleotide sequence for tRNA genes using the tRNAscan-SE tool (see http://wiki.bioinformatics.org/TRNAscan-SE). This workflow uses the tRNAscan service at VBI PathPort (see http://pathport.vbi.vt.edu/services/#predict_7).

Created: 2008-06-28

Credits: Hamish McWilliam

Attributions: Sequence_or_ID_or_GI

EBI_CENSOR (2)

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The CENSOR tool identifies and masks simple and complex sequence repeats found in nucleotide and protein sequences. This workflow uses the EBI's WSCensor web service (see http://www.ebi.ac.uk/Tools/webservices/services/censor) to access the tool.

Created: 2008-06-17 | Last updated: 2008-06-25

Credits: Hamish McWilliam

Download from ChemSpider using Accurate Ma... (1)

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updated version of Download from ChemSpider using Accurate Mass to make use of the new ChemSpider services

Created: 2008-06-11 | Last updated: 2008-06-11

Credits: Michael Gerlich Egon Willighagen

Attributions: Download from ChemSpider using Accurate Mass

EBI_dbfetch_UniParc (1)

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From a list of UniParc entry identifers get the complete entries using the EBI's WSDbfetch service (see http://www.ebi.ac.uk/Tools/webservices/services/dbfetch).

Created: 2008-06-08

Credits: Hamish McWilliam

EBI_PICR_Sequence_to_ID (1)

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Map a protein sequence to the known identifiers of identical sequences. Uses the EBI's PICR web service (see http://www.ebi.ac.uk/Tools/picr/) to perform the mapping.

Created: 2008-06-08

Credits: Hamish McWilliam

NCBI_QBLAST (2)

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Perform an NCBI BLAST sequence similarity search using NCBI's QBLAST service (see http://www.ncbi.nlm.nih.gov/BLAST/Doc/urlapi.html). The query sequence, database to search and BLAST program to use are inputs, the other parameters for the search are allowed to default.

Created: 2008-06-07 | Last updated: 2008-06-07

Credits: Hamish McWilliam

getInchIfromMassBankPeaklist_ChemSpider_wo... (2)

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uses InChI's retrieved from a MassBank peaklist query to get compound information about those compounds via querying ChemSpider for information and displaying those results with image

Created: 2008-06-05 | Last updated: 2008-06-16

Credits: Michael Gerlich