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dmdd

This directory contains 6 workflows.

Iconeimantas 

<p>Number of trees:</p><p>100 - 200 - 1000</p><p>AUC Values:</p><p>0.906 - 0.907 - 0.908</p><p>0.848 - 0.850 - 0.851</p><p>0.905 - 0.906 - 0.906</p><p>0.835 […]

Iconeimantas2 

IconKNIME_​Project_​CYP 

<p style="text-align: center">Loading and standardizing data </p>

IconKNIME_​Project_​CYP1 

<p style="text-align: center">Data Loading &amp; Preprocessing</p>

IconKNIME_​Project_​CYP2 

<p style="text-align: center">Data Loading &amp; Preprocessing</p>

Iconpredicting designer drug CYP activitty 

<p>No need for kekulization; already kekulized</p><p>No need for Add Hs; no impact on Morgan FPs or descriptors</p>