Icon

exercises

This directory contains 5 workflows.

Icon00_​Setup 

Open the workflow and install missing extensions

Icon01_​Chemistry_​basics 

This workflow demonstrates basic cheminformatics functionality within KNIME Analytics Platform: Reading and writing various chemistry data formats; […]

Icon02_​R-Group_​Decomposition 

This is an exercise workflow to perform R-Group Decomposition. To complete the workflow follow the instructions in the annotations. I. Compute MCS. II. […]

Icon03_​Clustering 

This exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick interesting clusters. Chemical […]

Icon04_​SimilaritySearch 

In this exercise we expand our results by finding building blocks similar to those we selected in the previous exercise (03_Clustering). The catalog of […]