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Cheminformatics

This directory contains 20 workflows.

IconFetch And Transform PubChem Data 

IconONNX 

IconReactions with RDKit 

IconTeaching 

Icon01_​Example_​for_​using_​MoSS 

This flow demonstrates the functionality of the MoSS node. It takes a a bunch of molecules (ideally grouped into a least two classes, e.g. active an […]

IconAutomated Database Report 

Automated Database Report This workflow demonstrates the access to a database containing chemical structures and assay results, the calculation of […]

IconExplore Project Compounds Data App 

<p><strong>Data App Example</strong><br>This workflow demonstrates how a data app could look like for a typical use case in medicianal […]

IconMatched Molecular Pairs Analysis 

This workflow demonstrates how to to matched molecular pair analysis in KNIME and proposes a way how to deal with biological assay data that includes a […]

IconTox Alert Skin Sensitization example workflow 

Tox Alert Skin Sensitization example workflow This workflow demonstrates the use of the Tox Alert Skin Sensitization component. Here we use it to flag […]