exercises
This directory contains 4 workflows.
00_Setup
Open the workflow and install missing extensions
01_Clustering_Fingerprint_Similarity
This exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick interesting clusters. Chemical […]
02_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 […]
03_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. […]