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Public

This directory contains 73 workflows.

Iconk-means-similarity-matrix-preprocessing 

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IconRetrieve ChEMBL ID from SMILES 

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IconSanitizing query SMARTS 

In the last snippet we have shown how to align molecules according to drawn SMARTS. This works fine just like this in some cases, but especially for […]

IconWebportal - Compound Exploration 

Webportal - Compound Exploration If run on the Webportal, this workflow is a simple interactive web app helping to explore potential compounds. First, the […]