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Workflow Snippets

This directory contains 44 workflows.

IconMatched Molecular Pairs 

This workflow demonstrates a matched molecular pairs (MMP) analysis and the respective preprocessing of the molecules. The data has been retrieved from […]

IconModel Prediction Chemistry 

This workflow snippet demonstrates how to use a trained bioactivity model to predict the bioactivity of new molecules. The model was trained in the previous […]

IconPairs Plot Using R 

This workflow uses a preprocessed portion of the well known "Airline" dataset to generate a pairs plot for meteorological variable using R scripting. A […]

IconPython View Example 

This workflow shows how to create complex plots using your favorite python package. In this example, seaborn python package is used to create a 2D kernel […]

IconQuery GraphQL API 

This workflow snippet demonstrate an example query to a GraphQL API. The Opentargets Platform provides a GraphQL API, which supports queries for a single […]

IconRead and parse multi-line JSONs 

Read and parse multi-line JSONs The workflow snippet demonstrates how to read and parse multi-line JSONs. They are first read in using the Line Reader […]

IconRetry Database Connection 

Retry Database Connection Retry Database Connection This Workflow Snippet shows how to try connecting to a database multiple times using a try catch […]

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 […]

IconSimple R View 

This workflow snippet illustrates how to create a simple R plot in the R View node. We use the R library drc to create a dose respone curve. We utilize […]

IconSketching a molecule 

This workflow demonstrates the use of the molecular sketcher component, which can be used to draw chemical structures. The component is based on the […]