Workflows in this Topic

Retrieve TP53 mutations for CABRI cell-lines (3)

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No description

Created: 2010-01-12

ChEBI-get_synonyms (2)

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This workflow takes a list of entity names separated by a newline and queries the ChEBI database for synonyms. Thanks to Paul Fisher for resolving the problems with the XML Splitter by using an XPath statement to retrieve synonyms.

Created: 2007-11-19 | Last updated: 2007-11-19

Credits: Sirisha Gollapudi

feat (3)

This is an attempt to implement the feat application from the fsl fMRI package www.fmrib.ox.ac.uk/fsl/fsl/whatsnew.html into a Scufl workflow. Details are still being polished but the general structure is here. The main problem that we have with such workflows concerns data provenance. Each of the services is typically iterated on hundreds of data sets and keeping track of the produced files is a pain.

Created: 2008-03-18 | Last updated: 2008-05-19

Credits: Glatard

Fetch today's xkcd comic (1)

Use the local java plugins and some filtering operations to fetch the comic strip image from http://xkcd.com/ Based on the FetchDailyDilbert workflow.  I just uploaded this example so I can play around with the myexperiment api.

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

Credits: Alan Williams

Attributions: Fetch today's xkcd comic

parse_sequence.xml (1)

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No description

Created: 2008-07-12 | Last updated: 2008-07-12

Credits: Paul Fisher

swiss_and_name_seq.xml (1)

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No description

Created: 2008-07-12 | Last updated: 2008-07-12

Credits: Paul Fisher

probeset_in_qtl.xml (1)

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No description

Created: 2008-07-12 | Last updated: 2008-07-12

Credits: Paul Fisher

database_and_genes.xml (1)

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No description

Created: 2008-07-12 | Last updated: 2008-07-12

Credits: Paul Fisher

BioAID_EnirchBioModelWithProteinsFromText (7)

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This workflow is for demonstration purposes only. Please contact the authors if you wish to try it. We will gladly collaborate with you. Summary This workflow extracts proteins and protein relations from Medline. Extracted protein names (symbols of at least 3 characters) are validated against mouse, rat, and human UniProt symbols, so the results are limited to these species. This workflow follows the following basic steps: it retrieves documents relevant for the query string i...

Created: 2009-05-16 | Last updated: 2009-05-16

Credits: Marco Roos Sophia katrenko Andrew Gibson M. Scott Marshall Willem van Hage Edgar Martijn Schuemie AID

What's On Next (1)

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Queries the BBC to find out what's on next for a particular channel.

Created: 2008-08-28 | Last updated: 2008-08-28

Credits: Sean Bechhofer

Insert Molecules into Database (1)

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This workflow reads the molecules form the an MDL SD File and stores them into a database. The database used here is a Postgres SQL database which uses the PGChem::Tigress chemoinformtic extension. To run this workflow you have to install the CDK-Taverna Plug-in for Taverna 1.7.1.0 from http://cdk-taverna.de/plugin

Created: 2008-08-29 | Last updated: 2008-08-29

Credits: Thomasku

QSAR workflow to measure the time used for... (1)

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This workflow loads molecules from a database. Each molecule goes through the atom typing, gets its explecite hydrogens and the detection of the hueckel aromaticity. After that different qsar properties will be calculated. The output of this workflow will be a qsar vector as a csv file and a file which contains the time needed to calculate each qsar property.

Created: 2008-08-29 | Last updated: 2008-08-29

Credits: Thomasku

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

bget (1)

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Retrieve database entries specified by a list of entry_id. Number of entry_id retrieves at a time is restricted up to 100 Example of input: eco:b0002 hin:tRNA-Cys-1

Created: 2008-09-29

Credits: Franck Tanoh

Iterative loading of molecules from databa... (1)

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This workflow loads molecules from a database in an iterative manner using the SQL commands LIMIT and OFFSET. After the loading each molecule goes through an atom typing perception before the Hueckel Aromaticity Detector tries to detect the aromaticity. All id of the aromatic molecules will be written wo a text file.

Created: 2008-11-03

Credits: Thomasku

InsertMoleculesIntoDatabase (1)

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This workflow load molecules into a database. The molecules originally are stored in a MDL SD file. As workflow input an origin is added to each molecule which gets stored into the database. The output of the workflow shows logs from the database insert process.

Created: 2008-11-05

Credits: Thomasku

Load Molecules from a database and create ... (1)

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This workflow loads molecules from a database. The 2D structure of these molecules are shown within a table of a PDF document.

Created: 2008-11-05

Credits: Thomasku

Extraction of atom typing problems after l... (1)

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This workflow load molecules from the database and than checks whether the perception of the atom types works or not. After the extraction of the database identifier from all molecules which caused problems during this process will the identifier be written to a file.

Created: 2008-11-05

Credits: Thomasku

Substructure Search On Database (1)

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This workflow takes as input a SMILES. This represents the substructure, for which the database gets searched. The output of this workflow is a PDF showing the 2D structures of the matched structure from the substructure search on the database.

Created: 2008-11-06

Credits: Thomasku

Extract ChEBI molecules from TSV file and ... (1)

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This worklfow load a TSV file from the ChEBI database. (normally structures.tsv) After the extraction of the molecules from the TSV file all non MDL mol files are removed before the valid molecules are inserted into a database.

Created: 2008-11-06

Credits: Thomasku

Topological Substructure Search Workflow (1)

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This workflow performs a topological substructure search. The molecules to be searched are loaded from a MDL SD file. The substructure is loaded from a SMILES (workflow input). The matched molecules are converted to CML and for the molecules which do not contain the substructure the InChI is generated.

Created: 2008-11-06

Credits: Thomasku

Analyse the Atom Typing Result (1)

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This workflow is used to analyse the result of the atom typing workflow. It creates a pdf document contains a diagram to visualise the outcome from the atom typing test to detect the for the cdk unknown atom types.

Created: 2008-11-06

Credits: Thomasku

Molecular Weight Distribution (1)

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This workflow calculates the molecular weight of molecules stored in a postgres sql database with the Pgchem::tigress chemoinformatics cardridge. The cardridge perform the molecular weight calculation. The get a moleculear weight distribution worker creates a chart of the available data.

Created: 2008-11-07

Credits: Thomasku

Calculation of molecular descriptors for m... (1)

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This workflow loads iteratively molecules from a database. For each molecule the atom typse are perceived before the hydrogens are added and the aromaticity is detected. Than the QSAR worker calculates the selected descriptors. The result of this calculation is stored in database table.

Created: 2008-11-15

Credits: Thomasku

ART2A Classification Workflow (1)

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This workflow loads a vector from a database and performs an ART2A classification. The ART2A classificator contains various options which are changeable within the stored workflow configuration file. There is no UI for these content available.

Created: 2008-11-17

Credits: Thomasku

Get ART2A classification result showing th... (1)

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This workflow load an ART2A classifcation results and creates a diagram showing the origin allocation within the different cluster or classes. This is usable for performing a chemical diversity analysis. The result is stored within an PDF which contains a diagram and a table of the classification result.

Created: 2008-11-17

Credits: Thomasku

Reaction Enumeration Workflow (1)

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This workflow performs a reaction enumeration. Therefore it loads a generic reaction rxn file and two educt lists. This SD-Files contains molecules for the enumeration. The products of the enumerated reaction are stored as Mol Files and a PDF will be created which contains the product molecules.

Created: 2008-11-21

Credits: Thomasku

Reaction Enumeration Workflow (1)

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This workflow performs a reaction enumeration. Therefore it loads a generic reaction rxn file and two educt lists. This SD-Files contains molecules for the enumeration. The products of the enumerated reaction are stored as Mol Files and a PDF will be created which contains the product molecules.

Created: 2008-11-22

Credits: Thomasku

Attributions: Reaction Enumeration Workflow

Create Ugi Library 001 (1)

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Created: 2008-12-04

Credits: Jean-Claude Bradley

Bio2RDF: Rdfiser for Bind protein interact... (1)

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CONSTRUCT{ <bmuri>, ?p, ?o . } FROM <http://soap.bind.ca/wsdl/bind.wsdl> WHERE { <bmuri>, ?p, ?o . }

Created: 2009-02-19 | Last updated: 2009-02-19

Credits: Francois Belleau

Automatic Protein-Ligand Docking (1)

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Nimrod harnesses grid-based high-performance computing resources to evaluate a n umber of protein-ligand interaction algorithms. Different computational chemistry approaches are combined with non-linear optimization algorithms. This work is explained in Abramson, D. A., Amoreira, C., Baldridge, K. K., Berstis, L., Kondrick, C., Peachey, T. C., 2006, "A flexible grid framework for automatic protein-ligand docking", Proceedings of the Second IEEE International Conference on e-Science...

Created: 2009-05-15 | Last updated: 2009-05-16

Credits: Jeffersontan

/me is having Bioclipse/XMPP/RDF fun.js (1)

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Created: 2009-08-21

Credits: Egon Willighagen

Lists all Taverna 2 workflows (1)

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Uses Bioclipse and the MyExperiment SPARQL end point.

Created: 2009-08-21 | Last updated: 2009-08-22

Credits: Egon Willighagen

Extract RDF from HTML+RDFa (2)

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Small script for Bioclipse that extracts RDF from HTML+RDFa webpages.

Created: 2009-09-30 | Last updated: 2010-06-23

Credits: Egon Willighagen

Visualize Molecules from DBPedia as Molecu... (3)

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Downloads entries from DBPedia which have a SMILES and creates a molecule table with 2D structures of the hits found with SPARQL.

Created: 2010-03-14

Credits: Egon Willighagen

Open PDB entries in Jmol for hits found fo... (3)

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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.

Created: 2010-03-14 | Last updated: 2010-06-23

Credits: Egon Willighagen

Download CAS numbers and save as SD file (1)

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Download molecules from a REST services using the CAS registry number, create 3D coordinates and save the results as a MDL SD file.

Created: 2009-10-15

Credits: Egon Willighagen

Determine the Maximum Common SubStructure ... (1)

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Created: 2009-10-23

Credits: Egon Willighagen

Kabsch Alignment of Small Molecules (1)

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Created: 2009-10-30

Credits: Egon Willighagen

Query DBPedia for all entries with an InChI (1)

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Created: 2009-11-20

Credits: Egon Willighagen

Convert a SMILES string into a connection ... (1)

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Created: 2009-12-16

Credits:

Download all data sets from a OpenTox API ... (3)

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 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.

Created: 2010-04-01 | Last updated: 2010-11-13

Credits:

Calculate molecular mass for entries in a ... (1)

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Created: 2010-03-08

Credits:

OpenTox Apply Algorithm (7)

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Apply an OpenTox algorithm

Created: 2010-05-11 | Last updated: 2011-05-11

OpenTox Handle Task (8)

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Waits for a task to be finished and returns resulting URI

Created: 2010-05-18

OpenTox Get Datasets (3)

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Gets a list of available data set URIs

Created: 2010-05-11

Query chEMBL for ion channel PCM data (1)

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Created: 2010-03-16

Credits: Annsofie Anderssson

SPARQL query for QSAR data (1)

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Created: 2010-03-16

Credits: Annsofie Anderssson

Parse unique proteins from Blast file (1)

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The workflow parses uses the blast results to determine the unique proteins found in the target genome that have no similairty to the source genome. Using these unique protein ids, and the original target protein fasta file, a fasta file of unique proteins is created.

Created: 2010-03-19 | Last updated: 2010-03-19

Credits: Ian Laycock nclteamc

Download QSAR data sets using the OpenTox ... (1)

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Created: 2010-03-22

Credits: Egon Willighagen

List all algorithms and descriptors an Ope... (2)

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 Uses the OpenTox API 1.1 to discover all the available algorithms and descriptors for a given service.

Created: 2010-04-01 | Last updated: 2010-11-13

Credits: Egon Willighagen

C1 Combined Workflow (1)

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Created: 2010-06-03 | Last updated: 2010-06-03

Credits: Paul Dobson

M1 Exact Matching (1)

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Created: 2010-06-03

Credits: Paul Dobson

M2 Similarity Matching (1)

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Created: 2010-06-03

Credits: Paul Dobson

M3 Non-stereo Matching (1)

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Created: 2010-06-03

Credits: Paul Dobson

M4 Tautomer Matching (1)

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Created: 2010-06-03

Credits: Paul Dobson

M5 Charge Matching (1)

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Created: 2010-06-03

Credits: Paul Dobson

Downloads all Bioclipse Scripting Language... (1)

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 Downloads all Bioclipse Scripting Language scripts uploaded to MyExperiment into the Bioclipse workspace, and opens them in JavaScript editors.

Created: 2010-06-23 | Last updated: 2010-06-23

Credits: Egon Willighagen

Similar Workflows (1)

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Created: 2010-07-09

Credits: David De Roure David R Newman Danius Michaelides

Get complete entity by list (1)

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Returns information from the chebi database for a list of chebi identifiers

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: Peter Li

Create an OpenTox API dataset and add mole... (2)

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 Bioclipse script that creates a data set  at an OpenTox API capable server, and adds molecules to it.

Created: 2010-08-04 | Last updated: 2010-11-13

Credits: Egon Willighagen

Visualize the boiling point data from the ... (1)

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 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.

Created: 2010-08-10 | Last updated: 2010-08-10

Credits: Egon Willighagen

Performing a double sided T-test on Brunn ... (1)

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Created: 2010-09-13 | Last updated: 2010-09-13

Credits: jonalv

Calculate molecular descriptors with OpenT... (1)

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 Queries an OpenTox ontology server for available molecular descriptor, picks one, and calculates the descriptor value for a few molecules.

Created: 2010-10-30 | Last updated: 2010-10-30

Credits: Egon Willighagen

Run OpenTox models on local data. (1)

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 Runs a remote OpenTox model to predict properties for local data which is uploaded on the fly.

Created: 2010-11-13 | Last updated: 2010-11-13

Credits: Egon Willighagen

Search OpenTox data sets by title. (1)

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 Use of an OpenTox ontology server to find data sets with a particular string in the title, such as 'EPA' as in this case.

Created: 2010-11-14 | Last updated: 2010-11-14

Credits: Egon Willighagen

QSPR Model Discovery -- workflow structure... (2)

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replicates the structure of the QSPR model discovery workflow. Ref.: replicates the structure of the QSPR model discovery workflow. Ref.: http://www.openqsar.com/

Created: 2011-01-18 | Last updated: 2011-01-18

Define one query and retrieve Molecular In... (3)

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Define one query and retrieve Molecular Interactions from PSICQUIC Services registered in the PSICQUIC registry.

Created: 2011-01-31 | Last updated: 2013-07-10

Credits: Rafael C. Jimenez

RDKit-pains (4)

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If you like this workflow, please reference our paper doi:10.1002/minf.201100076, and check the related workflows RDKit-pains-parallel, and Indigo-pains.*** Update 20151119 - using KNIME 3 and RDKit version of PAINS queries ***Implementation of the PAINS filters[1] using the RDKit (3.0.0.201511131320) nodes in KNIME (3.0.1). Original PAINS filters were published in SLN format. This workflow contains the SMARTS form of the filters published by Greg Landrum as part of the RDKit library[2], whic...

Created: 2011-02-07 | Last updated: 2015-11-19

Credits: sauberns

Attributions: Indigo-pains

list of names of Taverna workflow contribu... (1)

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Created: 2011-03-13

Credits: David De Roure

Print Analysis Information to HTML (2)

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Takes in a lot of parameters in order to construct an HTML header to display the information.

Created: 2011-03-29 | Last updated: 2011-04-01

Credits: Morgan Taschuk

Quality control processing of GEO datasets (2)

The workflow performs a quality control process on gene expression data sets stored in the Gene Expression Omnibus database. The QC process is performed using Bioconductor R packages. A variety of statistics are produced by the workflow including a diagnostic plot from snm normalisation and nucleotide composition bias.

Created: 2011-04-06 | Last updated: 2011-04-11

Credits: Peter Li Bhmecham

Extract chemical structures from a Beilste... (1)

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 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.

Created: 2011-05-12 | Last updated: 2011-05-12

Credits: Egon Willighagen

Create a molecules table from a list of IU... (1)

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 Scripts that uses OPSIN to convert IUPAC names into chemical structures, which are saved as SD file and openend in the Bioclipse molecules table.

Created: 2011-05-25 | Last updated: 2011-05-25

Credits: Egon Willighagen

Authenticate with the OpenTox network (1)

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 Bioclipse script commands log authenticate with the OpenTox network.

Created: 2011-05-25 | Last updated: 2011-05-25

Credits: Egon Willighagen

Indigo-pains (2)

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If you like this workflow, please reference our paper doi:10.1002/minf.201100076, and check the related workflows Indigo-pains-recursive, and RDKit-pains.*** Update 20151130 - using KNIME 3 nodes and the 'RDKit' version of PAINS queries ***Implementation of the PAINS filters[1] using the Indigo (1.1.1300.201511201230) nodes in KNIME (3.0.1). Original PAINS filters were published in SLN format. his workflow contains the SMARTS form of the filters published by Greg Landrum as part of th...

Created: 2011-06-07 | Last updated: 2015-12-01

Credits: sauberns

Attributions: RDKit-pains

Single list with statistics values (#2 Par... (1)

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This workflow allows one to produce a single list of statistical output with the list name, average, and standard deviation of the values.  This workflow only produces the average and standard deviation from the input values

Created: 2011-09-21 | Last updated: 2011-09-21

Credits: Wdsnellg

HTML Citation Extraction (1)

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 This workflow is a beanshell script that locates and extracts text within an html page.  It was designed to pull citation information from the website http://robjhyndman.com/TSDL/.

Created: 2011-10-05 | Last updated: 2011-10-05

Credits: Jeff adamus

DNA Shuffling Template - part 3: PCR (1)

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No description

Created: 2011-10-12 | Last updated: 2011-10-12

Credits: http://thebluerhino.myopenid.com/

RDKit-pains-parallel (2)

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If you like this workflow, please reference our paper doi:10.1002/minf.201100076, and check the related workflows RDKit-pains, and Indigo-pains.*** Update 20151119 - using KNIME 3 and RDKit version of PAINS queries ****** This version contains Parallel processing nodes to take advantage of mutil-core processors ***Implementation of the PAINS filters[1] using the RDKit (3.0.0.201511131320) nodes in KNIME (3.0.1). Original PAINS filters were published in SLN format. This workflow contains the S...

Created: 2011-10-13 | Last updated: 2015-12-01

Credits: sauberns

Attributions: RDKit-pains

Map a Entrez Gene ID to a Gene Ontology ID (1)

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Created: 2012-01-07

Credits: Egon Willighagen

RDKit-bioisosteres (1)

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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...

Created: 2012-01-18 | Last updated: 2012-01-18

Credits: sauberns

Attributions: RDKit-pains

Planning Overview (Scp, Migration, Charact... (1)

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Copies an image from a remote path using scp. Then starts a migration action on the image and extracts properties from the original and migrated image. The properties are compared and on the image data itself, QA algorithms are started.

Created: 2012-02-28

Credits: Markus Plangg

13C NMR spectra prediction (2)

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This workflow can be used to predict the 13C NMR spectra of a molecule. The generation of the structure of the molecule is done using the IUPAC to Structure node that uses OPSIN to convert the name of the molecule to a structure. Alternativelly, one can read the structure from a file. The spectra prediction is based on the NMRShiftDB implementation and the data used is also from NMRShiftDB. The atom topological environments were represented as Atom Signatures and used to calculate the checmia...

Created: 2012-07-26 | Last updated: 2012-08-10

Credits: Ldpf