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Showing 64 results. Use the filters on the left and the search box below to refine the results.
Type: KNIME

Workflow Use Case C, Worflow 2 (1)

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Workflow used to obtain data for the research paper ‘The application of the Open Pharmacological Concepts Triple Store (Open PHACTS) to support Drug Discovery Research’, currently submitted to PLOS ONE.  Requirements:- Knime v2.9- Open PHACTS Knime nodes version 1.0.0 (DON'T use any later version!): https://github.com/openphacts/OPS-KnimeInstallation:- Download "org.openphacts.utils.json_1.0.0.zip" and unzip it in the plugins folder of your KNIME installation- D...

Created: 2014-05-26 | Last updated: 2014-11-25

Credits: User Emiliano Cuadrado User Joseline Ratnam User Daniela Digles Network-member Open PHACTS

Workflow Use Case C, Worflow 1 (1)

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Workflow used to obtain data for the research paper ‘The application of the Open Pharmacological Concepts Triple Store (Open PHACTS) to support Drug Discovery Research’, currently submitted to PLOS ONE.  This workflow can be used to get approved drugs from a pathway of interest using the Open PHACTS APIRequirements:- Knime v2.9- Open PHACTS Knime nodes 1.0.0 (DON'T use any later version!): https://github.com/openphacts/OPS-KnimeInstallation:- Download "org.openphacts...

Created: 2014-05-26 | Last updated: 2014-11-25

Credits: User Emiliano Cuadrado User Joseline Ratnam User Daniela Digles Network-member Open PHACTS

Uploader

Workflow MassCascade (nightly): Metabolic differenc... (1)

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Data processing workflow for metabolomics LC-MS/MS data. This workflow depends on the nightly community plug-in MassCascade and KNIME plug-ins Base Chemistry, Chemistry Types & Nodes, Math Expression, R Integration, and XLS Support. Obiwarp and a Fraggraph are required external dependencies. The workflow was run under KNIME version 2.9.2.

Created: 2014-04-15

Credits: User SBeisken

Workflow Running a picard tool in the #KNIME workfl... (1)

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Running a picard tool in the #KNIME workflow engine . See my blog http://plindenbaum.blogspot.fr/2013/07/running-picard-tool-in-knime-workflow.html

Created: 2013-07-18

Credits: User Pierre Lindenbaum

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Workflow Chemical structure extractor - img2structure (1)

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Extracts images of chemical structures from PDFs and converts them to usable structure data using the OSRA binaries.An in-progress (incomplete) workflow.This workflow makes use of the External Tool node to access the OSRA structure recognition binaries.So you must have a functioning installation of OSRA and it's dependencies. This may require advanced compiler knowledge on your platform, and may not be a trivial task.OSRA 1.4 is free for both the source & binary distribution. OSRA 2.0...

Created: 2013-05-14 | Last updated: 2013-05-14

Credits: User sauberns

Attributions: Workflow Chemical term extractor - text2structure

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Workflow Chemical term extractor - text2structure (1)

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This workflow demonstrates how to extract biological and chemical terms (text!) from a PDF file using the KNIME text processing nodes and attempts to convert the chemistry terms to structures.Requirements:KNIME 2.7.4KNIME Labs nodes - Text ProcessingCommunity Nodes - RDKit (to view structures)See http://tech.knime.org/communityStart by selecting the folder containing the PDF documents. Alternatively, you can use a folder with Word docs.

Created: 2013-04-22 | Last updated: 2013-04-22

Credits: User sauberns

Attributions: Workflow Chemical structure extractor - img2structure

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Workflow 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: User Ldpf

Workflow CHEMOPREVENTION WORKFLOW2 WITH DATA (1)

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 CHEMOPREVENTION WORKFLOW WITH DATA

Created: 2012-05-19 | Last updated: 2012-05-19

Credits: User Kleo Achilleos

Workflow CHEMOPREVENTION WORKFLOW1 (1)

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 CHEMOPREVENSION WORKFLOW NO DATA INCLUDED

Created: 2012-05-19 | Last updated: 2016-04-30

Credits: User Kleo Achilleos

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Workflow 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: User sauberns

Attributions: Workflow RDKit-pains

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