solutions
This directory contains 4 workflows.
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 workflow demonstrates how to perform R-Group Decomposition using the RDKit community extension. The workflow has several steps I. Compute MCS. II. […]
ZZZ_Using_Neural_Networks_Obsolete
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