Workflows

FInd/filter idA and idB from MITAB (1)

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A workflow to filter idA and idB out of a MITAB file.

Created: 2015-11-05 | Last updated: 2015-11-05

Get all PSICQUIC (1)

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Workflow to retrive all PSICQUIC services 

Created: 2015-11-04 | Last updated: 2015-11-04

Credits: Maximilian Koch

Pubmed -Google Tag Cloud (1)

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A simple workflow to query PubMed, Google and build a Tag Cloud after some preprocessing.

Created: 2015-11-01

Credits: Insilicoconsulting

Author Citation Network (1)

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Map citation/reference network for one author using Europe PMC Web services. This workflow was created during the Tavernathon exercise held at the LUMC on October 14, 2015 and is intended to show the integration of several Web services, XPath XML parsing and use of the igraph package in R. Although the workflow is functional, the information in PubMed is incomplete, resulting in the workflow producing a subset of the correct citation graph.

Created: 2015-10-20

Credits: Magnus Palmblad

RDKit Aggregator Advisor (1)

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A Knime (2.12.1) workflow that uses RDKit nodes for assessing the risk of a compound to form aggregates under biochemical assay conditions, inspired by the Aggregation Advisor paper of Irwin et al. While the Aggregator Advisor web tool allows for aggregation risk assessment of individual compounds, this Knime workflow can be used to quickly run through large compound collections.Query structures are loaded as an SD file (here a set of 1090 approved drugs), and are then compared for Tanimoto s...

Created: 2015-10-18 | Last updated: 2015-10-18

Credits: Evert Homan

RDKit PAINS 4 (1)

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Improved Knime (2.12.1) workflow for detection of Pan-Assay Interference Compounds (PAINS) using RDKit nodes. PAINS SMARTS curated by Greg Landrum are used for the substructure searches. These yield 753 hits among the WEHI set of 10,000 compounds. A Total Hits count column is added by the RDKit Substructure Counter node, so no additional aggregation is needed. Structures devoid of PAINS are separated out for further progression, while the PAINS hits can be visually inspected using the RDKit I...

Created: 2015-10-18 | Last updated: 2015-10-18

Credits: Evert Homan

Web Service sample in .NET (1)

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To run this sample, you should first set up a web service with the following C# code: using System; using System.Collections.Generic; using System.Linq; using System.Web; using System.Web.Services; namespace TrabsEsicnece { [WebService(Namespace = "http://trabsescience.org/")] [WebServiceBinding(ConformsTo = WsiProfiles.BasicProfile1_1)] [System.ComponentModel.ToolboxItem(false)] public class Service1 : System.Web.Services.WebService { [WebMethod] public...

Created: 2015-10-13

Create Local Citation Graph (1)

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This workflow demonstrates how to build a local citation/reference graph for a single pubilcation in PubMed. The id input is the PubMed id (pmid) for any publication in the PubMed or PMC Europe. The workflow then queries the PMC Europe Web services to get the citations and references for this publication. Two XPath parsers are used to extract the citation and reference ids, which are then combined and passed on to an Rshell that draws a Sugiyama style layered graph using the igraph package. T...

Created: 2015-10-11

Credits: Magnus Palmblad

Get_Weather (1)

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Modeal based on other models already hosted at myExperiment, but with small changes (changed input from static to input type).

Created: 2015-10-06 | Last updated: 2015-10-06

PW2ENS (2)

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This workflow uses the WikiPathways Webservice/API to query to retrieve all ENSEMBL identifers for the given pathway.

Created: 2015-10-02 | Last updated: 2015-10-12

Credits: Kristina Hettne Eleni

GetWikiPWByENS (2)

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This workflow uses the WikiPathways Webservice/API to query for pathways containing a specific ENSEMBL identifier. The mapping service behind WikiPathways takes care of the identifier mapping, making sure that all relevant results are found even if they were originally reported using a different identifier scheme.

Created: 2015-10-02 | Last updated: 2015-10-12

Credits: Kristina Hettne Eleni

AllPW2ENS (2)

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This workflow uses the WikiPathways Webservice/API to query to retrieve all ENSEMBL identifers for all pathways and merge them into one, unique list.

Created: 2015-10-02 | Last updated: 2015-10-12

Credits: Kristina Hettne Eleni

Simple test with paralel execution using b... (1)

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A simple exercise on parallel processing using BeanShell

Created: 2015-10-01 | Last updated: 2015-10-01

Credits: Ciro Barbosa

Loop (1)

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Example of looping over asynchronous services. The dummy beanshell scripts represents the operations of an asynchronous submit-status-results style service, such as EBI's InterProScan and NCBI Blast. createJob creates a temporary file with the content "0". Filename retuirned as a "job ID". checkStatus reads the job, and return state "RUNNING" as long as the content is less than 10, increasing the number for each call. (As no actual job is being run) getResults reads the file content, with...

Created: 2015-09-29

Credits: Thiago Soares

Pipelined list iteration (1)

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Perform multiple iterations of services in order to show pipelining

Created: 2015-09-29

Credits: Thiago Soares

Drug-Drug Networks using Matador-DrugBank ... (1)

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These days, Networks of all kinds are all the rage! So here's a trickle contributing to the flood.The workflow generates a network based on Similarity between known drugs based on commonality of their "direct" drug target interactions.The workflow does not provide a comparison between Chemical similarity based network and one based on shared drug targets. It only provides the latter.Other nodes and interfaces to Cytoscape and exported csv can be used to further the network analy...

Created: 2015-09-17 | Last updated: 2015-09-17

Credits: Insilicoconsulting

SAR by Rgroup decomposition (1)

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This workflow showcases a simple way to use Rgroup decomposition for SAR analysis.Once R-groups are obtained for several sites on the Scaffold, molecular properties like logP, TPSA, number of heavy/hetero-atoms, various kinds of ring counts are calculated.While medicinal chemistry purists may decry calculating properties for fragments/R-groups, correlating these at each site with Ki (or activity) shows up interesting trends.It's immediately apparent if increasing logP at a given site incr...

Created: 2015-09-15

Credits: Insilicoconsulting

Author Publications and Citations by Year (2)

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This small workflow demonstrates how to connect to and use Europe PMC (http://europepmc.org/RestfulWebService) to count the number of publications and citations per year for one author. Two Web service calls are made. First, we searchPublications to retrieve the bibliographic records for all published work of a single author. Then, we getCitations to extract the year of all articles citing the work of this author. A conditional XPath is here used to only look up citing articles for cited work...

Created: 2015-09-14 | Last updated: 2015-09-17

Credits: Magnus Palmblad

Visualize Geographical Bias between PubMed... (3)

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This workflow analyzes the scientific output, as documented by PubMed, geographically. The workflow takes as input the PubMed data in XML and the ISO 3166-1 and ISO 3166-3 country lists. The XML files can contain any subset from two specific PubMed searches. for example for two different journals in the same field. The XPath components extract author affiliations, and feed these to a series of Beanshell components that match these with countries in the ISO standard. This data is then fed to ...

Created: 2015-09-10 | Last updated: 2015-09-10

Credits: Magnus Palmblad Arzu Tugce Guler

Get article titles from Europe PMC for sin... (2)

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This small workflow demonstrates how to connect to the new (August 2015) version of Europe PMC (http://europepmc.org/RestfulWebService). Changes from previous versions include the addition of a pageSize parameter, allowing the client to request up to 1,000 records at once. If this would still not be sufficient, the offSet paremeter can be used to retrieve data in chunks of 1,000 records and the Flatten List service used to concatenate the results.

Created: 2015-09-07 | Last updated: 2015-09-10

Credits: Magnus Palmblad

REF2014 impact study summary by ID (2)

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Queries the UK REF2014 impact study API by the ID of the study, extracts the ImpactSummary element, and outputs its value as text.

Created: 2015-09-05 | Last updated: 2015-09-05

AllPW2CHEBI (2)

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This workflow uses the WikiPathways Webservice/API to query to retrieve all Chemical Entities of Biological Interest (ChEBI) identifers for all pathways and merge them to one, unique list.

Created: 2015-09-01 | Last updated: 2015-10-12

Credits: Kristina Hettne Eleni

GetWikiPWByCHEBI (2)

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This workflow uses the WikiPathways Webservice/API to query for pathways containing a specific Chemical Entities of Biological Interest (ChEBI) identifier. The mapping service behind WikiPathways takes care of the identifier mapping, making sure that all relevant results are found even if they were originally reported using a different identifier scheme.

Created: 2015-09-01 | Last updated: 2015-10-12

Credits: Kristina Hettne Eleni

ListAllWikiPathways (2)

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This workflow retrieves all pathways currently in the WikiPathways database, using the WikiPathways REST API.

Created: 2015-09-01 | Last updated: 2015-10-12

Credits: Kristina Hettne Eleni

PW2CHEBI (2)

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This workflow uses the WikiPathways Webservice/API to query to retrieve all Chemical Entities of Biological Interest (ChEBI) identifers for the given pathway.

Created: 2015-09-01 | Last updated: 2015-10-12

Credits: Kristina Hettne Eleni