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Tag: structure

Workflow Structure_or_ID (1)

Given a structure or structure entry identifer (e.g. PDB:1crn), return the structure in PDB format. If a structure identifier, in database:identifier format, is input the EBI's WSDbfetch web service (see is used to retrive the structure in PDB format. Otherwise the input is assumed to be a formated structure and is passed through to the output.

Created: 2008-06-06

Credits: User Hamish McWilliam

Workflow EBI_MaxSprout (2)

Generation of protein backbone and side chain co-ordinates from a C(alpha) trace using the MaxSprout tool. The EBI's WSMaxsprout service (see is used to access the tool.

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

Credits: User Hamish McWilliam

Attributions: Workflow Structure_or_ID

Workflow DataBiNS with Kegg ID (3)

Consumes a KEGG gene id and mines for pathway, GO, PubMed and SNP information about that gene

Created: 2009-07-09 | Last updated: 2010-11-22

Credits: User Mark Wilkinson User Fong Chun Chan

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

The ZINC database (http;// 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: User Steffen Möller

Workflow EBI_DaliLite (1)

Pairwise structure comparison using the DaliLite tool. The EBI's WSDaliLite web service (see is used to access the tool.

Created: 2008-06-07

Credits: User Hamish McWilliam

Workflow GlobPlotExample (1)

This is a sample for how to get the new GlobPlot native disorder and globularity prediction webservice working. At the moment it seems you need all the parameters - even the optional ones filled in, to work in taverna.

Created: 2008-04-30 | Last updated: 2008-04-30

Credits: User Niall Haslam


Workflow Indigo-pains-recursive (2)

*** Update 20151130 - using KNIME 3 nodes and the 'RDKit' version of PAINS queries ***The old Indigo library (1.1.13) could not take advantage of the parallelizing nodes in KNIME the way the RDKit library could. One way to speed up the PAINS workflow when using the Indigo library was to use a recursive loop that constantly shrank the list of structures being presented to the next PAINS query as structures were knocked out of the main list.Using the WEHI-10k reference set (embedded in ...

Created: 2013-08-13 | Last updated: 2015-12-01

Credits: User sauberns

Attributions: Workflow Indigo-pains Workflow RDKit-pains-parallel


Workflow Scoring small molecules for metabolite lik... (2)

 Prerequisite:   - CDK -Taverna Plugin 0.5.1 - To run this workflow the atom_signatures file of Natural product(NP), Synthetic Molecules(SM) and query structures are needed - This could be generated from GenerateAtomSignatures.t2flow   Description of input ports : NP_file: needs precomputed Atom_signatures of desired Natural product structu...

Created: 2011-05-13 | Last updated: 2012-03-18

Credits: User Kalai


Workflow Population genomics : Structure and CLUMPP (1)

Population genomics analysis using Structure and Clumpp to cluster data

Created: 2014-02-27 | Last updated: 2014-06-10

Credits: User Ylebras


Workflow Download Structures from PubChem given che... (1)

This workflow takes the input file containing chemical names and returns a single SDF file of structures. The names are searched against pubchem compounds via e-search. If the compound name is found an XML file containing PubChem ID is returned.The max return compound_ID is set to 1 which could be increased. If the compound name is not found then no ID is returned.  The pubchem compound_ID is then used to download structures from PubChem.  

Created: 2011-05-24 | Last updated: 2011-05-24

Credits: User Kalai User Michael Gerlich

Attributions: Workflow Download Entries from PubChem

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