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Project

This directory contains 8 workflows.

Icon03_​Clustering 

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

IconClustering Test 

IconDMinDD_​Project 

<p style="text-align: center"><br><strong>Evaluate model with ROC curves and Scorer</strong></p>

IconDMinDD_​Project_​V2 

IconDMinDD_​Project_​V3 

<p style="text-align: center">Step 3<br>Train ML model with all Molecular Properties</p>

IconSupport Vector Machine 

IconSVM_​TEST 

<p style="text-align: center">Step 3<br>Train ML model using k-cross validation (default 10-fold)</p>