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1. Molecular-fingerprints Molecular-fingerprints Public

   Generate molecular fingerprints using RDKit

   Jupyter Notebook 30 10

2. molecular-descriptors molecular-descriptors Public

   Jupyter Notebook 23 21

3. RDKit-descriptors-for-HOMO-LUMO-energy-gap-prediction RDKit-descriptors-for-HOMO-LUMO-energy-gap-prediction Public

   Jupyter Notebook 6 8

4. solubility_web_App_partI solubility_web_App_partI Public

   As part of the solubility app development, this notebook was used to select and train machine learning model

   Jupyter Notebook 6

5. HOMO-LUMO-Enegry-gap-Prediction HOMO-LUMO-Enegry-gap-Prediction Public

   Orbital energy prediction using fingerprints

   Jupyter Notebook 5 2

6. pIC50_prediction pIC50_prediction Public

   This Random Forest model predicts pIC50 of Sars-protease inhibitors

   Jupyter Notebook 3 4