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Items tagged with "cheminformatics" (76)

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Workflows (71)

Manual Web Service Original Uploader Jean-Claude Bradley	Create Ugi Library 001 (v1) Created: 04/12/08 @ 20:34:13 Credits: Jean-Claude Bradley License: Creative Commons Attribution-Share Alike 3.0 Unported License Creates a virtual library of SMILES codes for all possible combinations of Ugi products based on lists of SMILES of starting materials in a Google Spreadsheet. Uses Rajarshi Guha's web service. Can someone create a Taverna workflow that does this? Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 76 times \| Downloaded: 47 times Tags (6): cheminformatics \| chemistry \| library \| onssolubility \| smiles \| ugi	View Download (v1)
Taverna 1 Original Uploader Egon Willighagen	Download from ChemSpider using Accurate Mass (v2) Created: 26/11/07 @ 17:16:29 \| Last updated: 05/02/08 @ 12:56:12 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License No description Rating: 0.0 / 5 (0 ratings) \| Versions: 2 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 238 times \| Downloaded: 100 times Tags (5): accurate mass \| cheminformatics \| chemspider \| mass spectrometry \| metabolomics	View Download (v2)
Bioclipse Scripting Language Original Uploader Egon Willighagen	/me is having Bioclipse/XMPP/RDF fun.js (v1) Created: 21/08/09 @ 15:39:04 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Bioclipse script that combines RDF (DBPedia), XMPP cloud services, and local CDK functionality to gain some information on Farnesol in Bioclipse. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 30 times \| Downloaded: 14 times Tags (6): bioclipse \| cdk \| cheminformatics \| chemistry \| dbpedia \| xmpp	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Visualize Molecules from DBPedia as Molecule Table (v3) Created: 14/03/10 @ 20:57:58 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Downloads entries from DBPedia which have a SMILES and creates a molecule table with 2D structures of the hits found with SPARQL. Rating: 0.0 / 5 (0 ratings) \| Versions: 3 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 133 times \| Downloaded: 37 times Tags (7): bioclipse \| cdk \| cheminformatics \| chemistry \| dbpedia \| rdf \| sparql	View Download (v3)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Open PDB entries in Jmol for hits found for HIV in Bio2RDF (v3) Created: 14/03/10 @ 21:26:05 \| Last updated: 23/06/10 @ 20:20:41 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Queries Bio2RDF for proteins of which the title contains 'HIV', downloads them using the EMBL webservices and opens them in Bioclipse for visualization with Jmol. Rating: 1.0 / 5 (2 ratings) \| Versions: 3 \| Reviews: 1 \| Comments: 0 \| Citations: 0 Viewed: 119 times \| Downloaded: 28 times Tags (10): bio2rdf \| bioclipse \| cheminformatics \| drug development \| hiv \| jmol \| pdb \| proteins \| rdf \| sparql	View Download (v3)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Download CAS numbers and save as SD file (v1) Created: 15/10/09 @ 09:05:39 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Download molecules from a REST services using the CAS registry number, create 3D coordinates and save the results as a MDL SD file. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 72 times \| Downloaded: 54 times Tags (5): bioclipse \| cas_number \| cheminformatics \| file \| services	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Determine the Maximum Common SubStructure (MCSS) (v1) Created: 23/10/09 @ 12:01:42 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License BSL script to determine the maximum common substructure (MCSS) of a list of molecules and opens this in a JChemPaint editor. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 1 \| Citations: 0 Viewed: 59 times \| Downloaded: 44 times Tags (3): cdk \| cheminformatics \| mcss	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Kabsch Alignment of Small Molecules (v1) Created: 30/10/09 @ 22:12:57 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Aligns molecules using the Kabsch alignment and visualizes the results in the Jmol viewer. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 69 times \| Downloaded: 45 times Tags (5): alignment \| bioclipse \| cheminformatics \| chemistry \| kabsch	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Convert a SMILES string into a connection table in LaTeX (v1) Created: 16/12/09 @ 19:52:33 Credits: License: Creative Commons Attribution-Share Alike 3.0 Unported License Bioclipse script that converts a SMILES string into a LaTeX table of the connection table of the molecule. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 14 times \| Downloaded: 24 times Tags (3): bioclipse \| cheminformatics \| chemistry	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Download all data sets from a OpenTox API capable web resource (v3) Created: 01/04/10 @ 12:20:18 \| Last updated: 13/11/10 @ 13:53:22 Credits: License: Creative Commons Attribution-Share Alike 3.0 Unported License Uses the OpenTox API (REST+RDF) to query all data sets, downloads them as MDL SD file, and opens the results in the Bioclipse molecules table. Rating: 0.0 / 5 (0 ratings) \| Versions: 3 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 22 times \| Downloaded: 16 times Tags (7): bioclipse \| cheminformatics \| data \| opentox \| rdf \| rest \| toxicity	View Download (v3)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Calculate molecular mass for entries in a SD file (v1) Created: 08/03/10 @ 09:46:03 Credits: License: Creative Commons Attribution-Share Alike 3.0 Unported License Simple script to demonstrate how to iterate over entries in a MDL SD file and calculate some molecular property. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 10 times \| Downloaded: 18 times Tags (6): bioclipse \| cheminformatics \| chemistry \| mdl sd file \| molecular mass \| sdf	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Download QSAR data sets using the OpenTox API 1.1 (v1) Created: 22/03/10 @ 11:10:25 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Bioclipse script that uses the OpenTox API 1.1 to download all QSAR data sets from a given service. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 36 times \| Downloaded: 31 times Tags (5): bioclipse \| cheminformatics \| data \| opentox \| toxicology	View Download (v1)
Pipeline Pilot Original Uploader Paul Dobson	C1 Combined Workflow (v1) Created: 03/06/10 @ 11:26:48 \| Last updated: 03/06/10 @ 11:30:10 Credits: Paul Dobson License: Creative Commons Attribution-Share Alike 3.0 Unported License The process of metabolic network reconstructions typically begins with the task of collating existing information. For metabolites this poses a relatively straight forward set of cheminformatics problems. This workflow implements matching algorithms M1-M5 in one workflow, yielding a sparse matrix of matches annotated by match types. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 36 times \| Downloaded: 31 times Tags (6): cheminformatics \| data integration \| genome scale reconstruction \| metabolic network \| pipeline pilot \| systems biology	View Download (v1)
Pipeline Pilot Original Uploader Paul Dobson	M1 Exact Matching (v1) Created: 03/06/10 @ 11:32:02 Credits: Paul Dobson License: Creative Commons Attribution-Share Alike 3.0 Unported License The process of metabolic network reconstructions typically begins with the task of collating existing information. For metabolites this poses a relatively straight forward set of cheminformatics problems. This workflow implements matching algorithm M1 which matches fully specified molecules on the basis of their canonical representations. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 21 times \| Downloaded: 23 times Tags (7): cheminformatics \| data integration \| genome scale reconstruction \| metabolic network \| metabolism \| pipeline pilot \| systems biology	View Download (v1)
Pipeline Pilot Original Uploader Paul Dobson	M2 Similarity Matching (v1) Created: 03/06/10 @ 11:33:36 Credits: Paul Dobson License: Creative Commons Attribution-Share Alike 3.0 Unported License The process of metabolic network reconstructions typically begins with the task of collating existing information. For metabolites this poses a relatively straight forward set of cheminformatics problems. This workflow implements matching algorithm M2 which reads molecules from two sources and produces clusters of highly similar molecules. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 24 times \| Downloaded: 32 times Tags (7): cheminformatics \| data integration \| genome scale reconstruction \| metabolic network \| metabolism \| pipeline pilot \| systems biology	View Download (v1)
Pipeline Pilot Original Uploader Paul Dobson	M3 Non-stereo Matching (v1) Created: 03/06/10 @ 11:35:03 Credits: Paul Dobson License: Creative Commons Attribution-Share Alike 3.0 Unported License The process of metabolic network reconstructions typically begins with the task of collating existing information. For metabolites this poses a relatively straight forward set of cheminformatics problems. This workflow implements matching algorithm M3 which strips stereochemical information from molecules, performs exact matching, and restores stereochemistry. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 12 times \| Downloaded: 21 times Tags (6): cheminformatics \| data integration \| genome scale reconstruction \| metabolic network \| pipeline pilot \| systems biology	View Download (v1)
Pipeline Pilot Original Uploader Paul Dobson	M4 Tautomer Matching (v1) Created: 03/06/10 @ 11:38:27 Credits: Paul Dobson License: Creative Commons Attribution-Share Alike 3.0 Unported License The process of metabolic network reconstructions typically begins with the task of collating existing information. For metabolites this poses a relatively straight forward set of cheminformatics problems. This workflow implements matching algorithm M4 which generates canonical tautomers prior to matching, matches, then restores original structures. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 11 times \| Downloaded: 16 times Tags (7): cheminformatics \| data integration \| genome scale reconstruction \| metabolic network \| metabolism \| pipeline pilot \| systems biology	View Download (v1)
Pipeline Pilot Original Uploader Paul Dobson	M5 Charge Matching (v1) Created: 03/06/10 @ 11:39:28 Credits: Paul Dobson License: Creative Commons Attribution-Share Alike 3.0 Unported License The process of metabolic network reconstructions typically begins with the task of collating existing information. For metabolites this poses a relatively straight forward set of cheminformatics problems. This workflow implements matching algorithm M5 which ionises molecules at pH 7 prior to matching, restores original structures. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 21 times \| Downloaded: 21 times Tags (7): cheminformatics \| data integration \| genome scale reconstruction \| metabolic network \| metabolism \| pipeline pilot \| systems biology	View Download (v1)
Taverna 2 Original Uploader Peter Li	Generate inChi (v1) Created: 09/07/10 @ 10:06:35 \| Last updated: 09/07/10 @ 10:08:37 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Generates an inChi string for a given chemical represented by its SMILES string, SDF or MOL file using the inchi web service provided by ChemSpider Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 18 times \| Downloaded: 15 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Generate inChi information (v1) Created: 09/07/10 @ 10:22:29 \| Last updated: 09/07/10 @ 10:23:47 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Uses the GenerateInchiInfo web service operation from ChemSpider to generate information relating to the InChi string for a given chemical compound Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 13 times \| Downloaded: 22 times Tags (3): cheminformatics \| chemspider \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Generate InChi key (v1) Created: 09/07/10 @ 10:45:09 \| Last updated: 09/07/10 @ 10:45:11 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Generates an inchi key for a given compound using the inchi web service provided by ChemSpider Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 15 times \| Downloaded: 15 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	InChi key to ChemSpider identifier (v1) Created: 09/07/10 @ 10:54:07 \| Last updated: 09/07/10 @ 10:54:08 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns Converts an InChIKey to a ChemSpider ID Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 12 times \| Downloaded: 11 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	InChi key to Inchi string (v1) Created: 09/07/10 @ 10:58:54 \| Last updated: 09/07/10 @ 11:00:16 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Converts an InChI key to an InChI string using the ChemSpider Inchi web service. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 7 times \| Downloaded: 10 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	InChi key to MOL file (v1) Created: 09/07/10 @ 11:05:11 \| Last updated: 09/07/10 @ 11:05:13 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns a MOL file for a given InChi key Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 15 times \| Downloaded: 22 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	InChIToCSID (v1) Created: 09/07/10 @ 11:09:29 \| Last updated: 09/07/10 @ 11:09:31 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Convert InChI to ChemSpider ID Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 8 times \| Downloaded: 12 times Tags (3): cheminformatics \| chemspider \| inchi	View Download (v1)
Taverna 2 Original Uploader Peter Li	InChIStringToInChiKey (v1) Created: 09/07/10 @ 11:12:58 \| Last updated: 09/07/10 @ 11:23:55 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Converts an InChI string to an InChi key Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 6 times \| Downloaded: 11 times Tags (3): cheminformatics \| chemspider \| inchi	View Download (v1)
Taverna 2 Original Uploader Peter Li	InChIStringToMolFile (v1) Created: 09/07/10 @ 11:21:23 \| Last updated: 09/07/10 @ 11:23:05 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Converts an InChI string into a MOL file using the Inchi ChemSpider web service Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 7 times \| Downloaded: 10 times Tags (3): cheminformatics \| chemspider \| inchi	View Download (v1)
Taverna 2 Original Uploader Peter Li	InchiStringToSmiles (v1) Created: 09/07/10 @ 11:38:59 \| Last updated: 09/07/10 @ 11:39:01 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Converts an inchi string into SMILES format Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 10 times \| Downloaded: 11 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	isValidInChiKey (v1) Created: 09/07/10 @ 11:55:56 \| Last updated: 09/07/10 @ 11:55:58 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Checks that specified argument is valid InChIKey. Works for v1.02b InChIKey only. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 5 times \| Downloaded: 13 times Tags (3): cheminformatics \| chemspider \| inchi	View Download (v1)
Taverna 2 Original Uploader Peter Li	MolToInchiString (v1) Created: 09/07/10 @ 12:01:45 \| Last updated: 09/07/10 @ 12:01:47 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Converts a MOL file to InChI. Result is v1.02s InChI. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 5 times \| Downloaded: 7 times Tags (3): cheminformatics \| chemspider \| inchi	View Download (v1)
Taverna 2 Original Uploader Peter Li	MolToInchiKey (v1) Created: 09/07/10 @ 12:10:00 \| Last updated: 09/07/10 @ 12:10:02 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Converts a MOL file to an InChIKey. Result is v1.02s InChIKey. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 8 times \| Downloaded: 13 times Tags (3): cheminformatics \| chemspider \| inchi	View Download (v1)
Taverna 2 Original Uploader Peter Li	SmilesToInchi (v1) Created: 09/07/10 @ 15:37:08 \| Last updated: 09/07/10 @ 15:37:10 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Convert SMILES to InChI. Result is v1.02s InChI. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 7 times \| Downloaded: 6 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Convert chemical identifier (v1) Created: 09/07/10 @ 15:45:53 \| Last updated: 09/07/10 @ 15:46:31 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Converts a chemical compound identifier from one format to another using the open babel web service provided by ChemSpider Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 18 times \| Downloaded: 12 times Tags (6): cheminformatics \| chemspider \| format_conversion \| inchi \| openbabel \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get list of chemspider databases (v1) Created: 12/07/10 @ 09:53:38 \| Last updated: 12/07/10 @ 09:53:40 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns a list of databases catalogedReturns a list of databases cataloged by ChemSpider Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 9 times \| Downloaded: 13 times Tags (3): cheminformatics \| chemspider \| database	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get extended compound information (v1) Created: 12/07/10 @ 10:06:37 \| Last updated: 12/07/10 @ 10:06:39 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns information from chemspider for a given chemical represented by its chemspider identifier Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 11 times \| Downloaded: 13 times Tags (3): cheminformatics \| chemspider \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get extended compound information for a list of chemspider identifiers (v1) Created: 12/07/10 @ 10:33:31 \| Last updated: 12/07/10 @ 10:34:11 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns information for a given list of chemspider compound identifiers. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 9 times \| Downloaded: 12 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get ChemSpider record in MOL format (v1) Created: 12/07/10 @ 10:47:44 \| Last updated: 12/07/10 @ 10:47:46 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns ChemSpider record in MOL format or empty string in case of failure. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 12 times \| Downloaded: 12 times Tags (2): cheminformatics \| chemspider	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get spectra information (v1) Created: 13/07/10 @ 09:32:27 \| Last updated: 13/07/10 @ 09:32:28 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns information about the spectra stored in ChemSpider Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 10 times \| Downloaded: 9 times Tags (3): cheminformatics \| chemspider \| mass_spectrometry	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get compound spectra information (v1) Created: 13/07/10 @ 09:42:03 \| Last updated: 13/07/10 @ 09:42:04 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns information about spectra stored in ChemSpider for a given compound represented by its chemspider identifier Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 7 times \| Downloaded: 11 times Tags (3): cheminformatics \| chemspider \| mass_spectrometry	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get spectrum information (v1) Created: 13/07/10 @ 09:48:50 \| Last updated: 13/07/10 @ 09:48:51 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns information about a spectrum identified by its chemspider spectrum identifier Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 7 times \| Downloaded: 7 times Tags (3): cheminformatics \| chemspider \| mass_spectrometry	View Download (v1)
Taverna 2 Original Uploader Peter Li	Asynchronous chemspider simple search (v1) Created: 13/07/10 @ 11:08:34 \| Last updated: 13/07/10 @ 11:08:35 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Performs an asynchronous simple search on ChemSpider Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 15 times \| Downloaded: 11 times Tags (2): cheminformatics \| chemspider	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get compound information (v1) Created: 13/07/10 @ 11:17:08 \| Last updated: 13/07/10 @ 11:17:09 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns information about a given compound represented by its chemspider id Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 7 times \| Downloaded: 11 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get compound thumbnail (v1) Created: 13/07/10 @ 11:29:03 \| Last updated: 13/07/10 @ 11:29:04 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns a small image of the 2D structure of given chemical compound represented by its chemspider identifier Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 18 times \| Downloaded: 9 times Tags (3): cheminformatics \| chemspider \| image	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get structure synonyms (v1) Created: 13/07/10 @ 11:38:56 \| Last updated: 13/07/10 @ 11:38:57 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns synonyms for a given compound represented by a MOL fileReturns synonyms for a given compound Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 14 times \| Downloaded: 11 times Tags (2): cheminformatics \| chemspider	View Download (v1)
Taverna 2 Original Uploader Peter Li	chemspider identifier to MOL format (v1) Created: 13/07/10 @ 13:52:02 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns the MOL file for a given compound represented by its chemspider identifier Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 11 times \| Downloaded: 18 times Tags (2): cheminformatics \| chemspider	View Download (v1)
Taverna 2 Original Uploader Peter Li	getLiteEntity (v1) Created: 13/07/10 @ 14:14:52 \| Last updated: 13/07/10 @ 14:14:53 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Retrieves a list of "lite" entities containing only the ChEBI ASCII name and ChEBI identifier. The input parameters are a search string and a search category. If the search category is null then it will search under all fields. The search string accepts the wildcard character "" and also unicode characters. You can get maximum results upto 5000 entries at a time. Rating:* 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 9 times \| Downloaded: 9 times Tags (2): chebi \| cheminformatics	View Download (v1)
Taverna 2 Original Uploader Peter Li	Asynchronous chemspider search by formula (v1) Created: 13/07/10 @ 14:15:41 \| Last updated: 13/07/10 @ 14:16:17 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Performs an asynchronous search on ChemSpider by molecular formula Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 17 times \| Downloaded: 8 times Tags (3): cheminformatics \| chemspider \| mass_spectrometry	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get complete chebi entity (v1) Created: 13/07/10 @ 14:38:12 \| Last updated: 13/07/10 @ 14:38:13 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns informations for a given compound represented by its chebi identifier Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 6 times \| Downloaded: 10 times Tags (4): chebi \| cheminformatics \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get complete entity by list (v1) Created: 13/07/10 @ 14:44:02 \| Last updated: 13/07/10 @ 14:47:57 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns information from the chebi database for a list of chebi identifiers Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 16 times \| Downloaded: 11 times Tags (2): chebi \| cheminformatics	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get ontology parents (v1) Created: 13/07/10 @ 14:48:37 \| Last updated: 13/07/10 @ 14:48:38 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Retrieves the ontology parents of an entity including the relationship type, using the ChEBI identifier. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 7 times \| Downloaded: 10 times Tags (3): chebi \| cheminformatics \| ontology	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get ontology children (v1) Created: 13/07/10 @ 14:51:32 \| Last updated: 13/07/10 @ 14:51:33 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Retrieves the ontology children of an entity including the relationship type, using the ChEBI identifier. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 7 times \| Downloaded: 11 times Tags (3): chebi \| cheminformatics \| ontology	View Download (v1)
Taverna 2 Original Uploader Peter Li	Search structures in ChEBI database (v1) Created: 13/07/10 @ 15:08:20 \| Last updated: 13/07/10 @ 15:10:10 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Does a substructure, similarity or identity search using a structure in the Chebi database Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 17 times \| Downloaded: 14 times Tags (3): chebi \| cheminformatics \| similarity_search	View Download (v1)
Taverna 2 Original Uploader Peter Li	Simple search (v1) Created: 13/07/10 @ 15:18:44 \| Last updated: 13/07/10 @ 15:18:45 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Performs a lite search on ChemSpider Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 96 times \| Downloaded: 11 times Tags (2): cheminformatics \| chemspider	View Download (v1)
Taverna 2 Original Uploader Peter Li	file-similarity-entrez-url (v2) Created: 16/07/10 @ 09:34:45 \| Last updated: 16/07/10 @ 09:43:39 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Performs a 2D structure similarity search on PubChem. The input structure has to be in the form of a SDF file. The original SDF-based similarity search workflow was written by the PubChem team @ NCBI (http://pubchem.ncbi.nlm.nih.gov/). Rating: 0.0 / 5 (0 ratings) \| Versions: 2 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 18 times \| Downloaded: 16 times Tags (2): cheminformatics \| pubchem	View Download (v2)
Taverna 2 Original Uploader Peter Li	smiles-identity-idlist (v1) Created: 16/07/10 @ 09:50:50 \| Last updated: 16/07/10 @ 09:53:16 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Searches for similar structures in PubChem to an input SMILES string. This workflow was written by the PubChem team @ NCBI (http://pubchem.ncbi.nlm.nih.gov/). Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 11 times \| Downloaded: 14 times Tags (3): cheminformatics \| pubchem \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	smiles-identity-idlist (v2) Created: 16/07/10 @ 10:20:48 \| Last updated: 16/07/10 @ 10:25:06 License: Creative Commons Attribution-Share Alike 3.0 Unported License Performs a search in Pubchem for compounds similar to an input compound represented in SMILES notation. This workflow is based on the original smiles-identity-idlist workflow written by the PubChem team @ NCBI (http://pubchem.ncbi.nlm.nih.gov/). Rating: 0.0 / 5 (0 ratings) \| Versions: 2 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 15 times \| Downloaded: 14 times Tags (3): cheminformatics \| pubchem \| smiles	View Download (v2)
Taverna 2 Original Uploader Peter Li	PubChem substructure search (v2) Created: 16/07/10 @ 10:31:51 \| Last updated: 16/07/10 @ 10:52:28 License: Creative Commons Attribution-Share Alike 3.0 Unported License Search PubChem Compound for structures containing the one given by the structure key input, based on a user-selected level of chemical identity: connectivity only, match isotopes and/or stereo, etc. The original workflow was written by the PubChem team @ NCBI (http://pubchem.ncbi.nlm.nih.gov/). Rating: 0.0 / 5 (0 ratings) \| Versions: 2 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 32 times \| Downloaded: 25 times Tags (3): cheminformatics \| pubchem \| smiles	View Download (v2)
Taverna 2 Original Uploader Peter Li	download (v2) Created: 16/07/10 @ 10:41:38 \| Last updated: 16/07/10 @ 10:53:32 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Given a list key, prepare for download a file containing those records in the selected format. The original workflow was written by the PubChem team @ NCBI (http://pubchem.ncbi.nlm.nih.gov/). Rating: 0.0 / 5 (0 ratings) \| Versions: 2 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 29 times \| Downloaded: 24 times Tags (2): cheminformatics \| pubchem	View Download (v2)
Taverna 2 Original Uploader Peter Li	Predict chemical solubility in solvents (v2) Created: 04/08/10 @ 11:42:55 \| Last updated: 04/08/10 @ 11:43:30 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Predicts solubility in molar units for a given chemical compound represented as a SMILES string in a given solvent. Uses a beanshell script to enable the user to select the solvent from a list. Rating: 0.0 / 5 (0 ratings) \| Versions: 2 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 42 times \| Downloaded: 31 times Tags (4): cheminformatics \| onssolubility \| smiles \| usefulchem	View Download (v2)
Taverna 2 Original Uploader Peter Li	Predict Abraham descriptors (v1) Created: 05/08/10 @ 16:26:19 \| Last updated: 05/08/10 @ 16:26:20 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Predicts descriptor values using a model derived from a linear regression analysis of the Open Notebook Science solubility data and literature values. The workflow returns all the Abraham descriptors E, S, A, B and V in a HTML file.Predicts descriptor values using a model derived from a linear regression analysis of the Open Notebook Science solubility data and literature values Rating: 4.0 / 5 (1 rating) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 16 times \| Downloaded: 29 times Tags (3): cheminformatics \| onssolubility \| usefulchem	View Download (v1)
Taverna 2 Original Uploader Peter Li	Generate CombiUgi library (v1) Created: 10/08/10 @ 12:15:37 \| Last updated: 10/08/10 @ 12:16:00 Credits: Peter Li Romney License: Creative Commons Attribution-Share Alike 3.0 Unported License Generates a CombiUgi library using data from a Goolgle spreadsheet containing smiles strings of compounds to undergo virtual Ugi reactions Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 16 times \| Downloaded: 14 times Tags (3): cheminformatics \| smiles \| usefulchem	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Visualize the boiling point data from the 1947 paper by H. Wiener (v1) Created: 10/08/10 @ 16:32:51 \| Last updated: 10/08/10 @ 16:32:54 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Downloads the RDF data from a HTML page, extracts the boiling point data, calculates atom counts from SMILES representations, and opens the data in a matrix editor, ready to be visualized in a scatter plot. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 26 times \| Downloaded: 12 times Tags (9): bioclipse \| boiling point \| cheminformatics \| chemistry \| html \| matrix \| qspr \| rdfa \| wiener	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Calculate molecular descriptors with OpenTox services (v1) Created: 30/10/10 @ 17:03:27 \| Last updated: 30/10/10 @ 17:03:31 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Queries an OpenTox ontology server for available molecular descriptor, picks one, and calculates the descriptor value for a few molecules. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 16 times \| Downloaded: 8 times Tags (10): bioclipse \| cheminformatics \| descriptor \| molecular \| ontology \| opentox \| qsar \| rdf \| services \| toxicology	View Download (v1)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Run OpenTox models on local data. (v1) Created: 13/11/10 @ 14:09:43 \| Last updated: 13/11/10 @ 14:09:45 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Runs a remote OpenTox model to predict properties for local data which is uploaded on the fly. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 15 times \| Downloaded: 10 times Tags (6): cheminformatics \| data \| model \| opentox \| qsar \| toxicology	View Download (v1)
Taverna 2 Original Uploader Paolo	QSPR Model Discovery -- workflow structure only (v2) Created: 18/01/11 @ 18:13:17 \| Last updated: 18/01/11 @ 18:24:36 License: Creative Commons Attribution-No Derivative Works 3.0 Unported License replicates the structure of the QSPR model discovery workflow. Ref.: replicates the structure of the QSPR model discovery workflow. Ref.: http://www.openqsar.com/ Rating: 0.0 / 5 (0 ratings) \| Versions: 2 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 18 times \| Downloaded: 16 times Tags (1): cheminformatics	View Download (v2)
KNIME Original Uploader sauberns	RDKit-pains (v3) Created: 07/02/11 @ 02:05:36 \| Last updated: 08/08/11 @ 11:11:40 Credits: sauberns Attributions: Indigo-pains License: Creative Commons Attribution 3.0 Unported License If you like this workflow, please reference our paper doi:10.1002/minf.201100076, and check the related workflow Indigo-pains. Implementation of the PAINS filters[1] using the RDKit (1.0.0.0000763) nodes in KNIME (2.3.1). Original PAINS filters were published in SLN format. This workflow contains the SMARTS form of the filters published by the Guha group[2]. Also distributed with a 10k reference structure set from WEHI[1] which is used by default as input if no other file is chosen. T... Rating: 0.0 / 5 (0 ratings) \| Versions: 3 \| Reviews: 0 \| Comments: 1 \| Citations: 0 Viewed: 174 times \| Downloaded: 66 times Tags (7): cheminformatics \| chemoinformatics \| drug development \| hts \| knime \| pains \| rdkit	View Download (v3)
Bioclipse Scripting Language Original Uploader Egon Willighagen	Extract chemical structures from a Beilstein Journal of Organic Chemistry paper (v1) Created: 12/05/11 @ 07:54:39 \| Last updated: 12/05/11 @ 07:54:41 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Uses the Oscar4 text mining tool to extract chemical structures from a Beilstein Journal of Organic Chemistry paper and visualizes them in the molecules table. Jericho is used to extract text from the paper's HTML page. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 12 times \| Downloaded: 15 times Tags (5): bioclipse \| cheminformatics \| oscar4 \| text mining \| visualisation	View Download (v1)
Taverna 2 Original Uploader Kalai	Download Structures from PubChem given chemical names (v1) Created: 24/05/11 @ 13:13:52 \| Last updated: 24/05/11 @ 14:19:24 Credits: Kalai Michael Gerlich Attributions: Download Entries from PubChem License: Creative Commons Attribution-Share Alike 3.0 Unported License 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. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 39 times \| Downloaded: 19 times Tags (26): bioinformatics \| cheminformatics \| compound \| data \| download file \| esearch \| eutils \| file \| list \| ncbi \| open science \| open source \| pccompound \| split \| string \| structure \| structure retrieval \| synthetic \| taverna 2 \| taverna2 \| url2list \| workflow \| workflows \| wsdl \| xml \| xpath	View Download (v1)
KNIME Original Uploader sauberns	Indigo-pains (v1) Created: 07/06/11 @ 00:39:29 \| Last updated: 08/08/11 @ 11:08:04 Credits: sauberns Attributions: RDKit-pains License: Creative Commons Attribution 3.0 Unported License If you like this workflow, please reference our paper doi:10.1002/minf.201100076. Implementation of the PAINS filters[1] using the Indigo (1.0.0.0000951) nodes in KNIME (2.3.4). Original PAINS filters were published in SLN format. This workflow contains the SMARTS form of the filters published by the Guha group[2]. Also distributed with a 10k reference structure set from WEHI[1] which is used by default as input if no other file is chosen. The Indigo nodes require installation of the... Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 1 \| Citations: 0 Viewed: 105 times \| Downloaded: 62 times Tags (7): cheminformatics \| chemoinformatics \| drug development \| hts \| indigo \| knime \| pains	View Download (v1)
KNIME Original Uploader sauberns	RDKit-pains-parallel (v1) Created: 13/10/11 @ 02:33:12 \| Last updated: 16/12/11 @ 04:05:14 Credits: sauberns Attributions: RDKit-pains License: Creative Commons Attribution-Share Alike 3.0 Unported License If you like this workflow, please reference our paper doi:10.1002/minf.201100076, and check the related workflow Indigo-pains. Implementation of the PAINS filters[1] using the RDKit (2.0.0.1088) nodes in KNIME (2.5.0). Parallel processing nodes added to take advantage of mutil-core processors. Original PAINS filters were published in SLN format. This workflow contains the SMARTS form of the filters published by the Guha group[2]. Also distributed with a 10k reference structure ... Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 22 times \| Downloaded: 8 times Tags (7): cheminformatics \| chemoinformatics \| drug development \| hts \| knime \| pains \| rdkit	View Download (v1)
KNIME Original Uploader sauberns	RDKit-bioisosteres (v1) Created: 18/01/12 @ 03:42:13 \| Last updated: 18/01/12 @ 22:42:28 Credits: sauberns Attributions: RDKit-pains License: Creative Commons Attribution 3.0 Unported License Implementation of a simple bioisostere replacement workflow using the RDKit (2.0.0) nodes in KNIME (2.5.1). Includes short list of classical bioisostere replacements (not exhaustive), selectable by the functional group to be transformed. We added this control to the workflow as our own internal list of bioisostere replacements generated huge libraries for each structure fed into the workflow. The bioisostere replacement list is stored in a tab separated text file, so can be replaced... Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 31 times \| Downloaded: 18 times Tags (5): cheminformatics \| chemoinformatics \| drug development \| knime \| rdkit	View Download (v1)

Packs (3)

Creator:

Katy Wolstencroft

useful_for_sysmo

Created: 17/12/08 @ 12:31:48 | Last updated: 10/06/09 @ 09:43:20

These workflows have been collected as potentially useful protocols for the sysmo consortium

21 items in this pack

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Creator:

Paul Dobson

Mapping Metabolites for Metabolic Network Reconstructions

Created: 03/06/10 @ 11:43:43 | Last updated: 03/06/10 @ 11:47:16

The process of metabolic network reconstructions typically begins with the task of collating existing information. For metabolites this poses a relatively straight forward set of cheminformatics problems. These problems include finding identical structures across sources, which is trivial, but also structures that differ due to idiosyncrasies of the sources or annotators. This includes charge differences, varying stereochemistry, tautomers, and so forth. Workflows in this pack allow sets of ...

6 items in this pack

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Creator:

Peter Li

Example PubChem, ChEBI and ChemSpider workflows

Created: 23/07/10 @ 11:13:09 | Last updated: 23/07/10 @ 11:21:05

This pack contains example pipelines showing how the PubChem, ChEBI and ChemSpider web services can be called from Taverna workflows. Descriptions of the operations found in the PubChem, ChEBI and ChemSpider web services are available at http://www.taverna.org.uk/introduction/related-projects/chemtaverna/chemistry-web-services.

40 items in this pack

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