exercises
This directory contains 5 workflows.
00_Setup
Open the workflow and install missing extensions
01_Chemistry_basics
This workflow demonstrates basic cheminformatics functionality within KNIME Analytics Platform: Reading and writing various chemistry data formats; […]
02_Clustering
This exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick interesting clusters. Chemical […]
03_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 […]
04_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. […]