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Knime Workflows

Searching by csv

As KNIME is a tool frequently used by computational chemists, we provide an example template of a KNIME workflow that is used to process a list of SMILES strings and return a CSV file as a result.

In a detailed view, the KNIME workflow specifies the list of molecules to query by and the parameters of the similarity search that set the number of neigboring molecules to retrieve, the type of similarity metrics, the speed/accuracy level among other parameters that are exposed in the CHEESE Search API.

You can download the KNIME Workspace here.

Searching by .sdf (Contributed by Jan Skácel)

CHEESE Search Knime Node