Q11: Retrieve all data for a given list of compounds depicted by their chemical structure (SMILES) with options to match stereochemistry.
In the Open PHACTS project, we have developed KNIME utility nodes that can be set to automatically leverage the desired content from Open PHACTS web services and simplify the construction of workflow processes. In this workflow we use the these KNIME nodes (which can be down loaded here: https://github.com/openphacts/OPS-Knime ) with the Open PHACTS API call Chemical Structure Search: Exact with filter searchOptions.MatchType=2 followed by Compound Pharmacology and Compound Information followed by Compound Classifications with filter tree=chebi to answer scientific competency question Q11: Retrieve all data for a given list of compounds depicted by their chemical structure (SMILES) with options to match stereochemistry.
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Has anyone gotten this to work with 1.5 or 2.1 versions of the API?