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1. MolDox MolDox Public

   Easy to use docking tools based on autodock Vina

   Jupyter Notebook 2 1

2. molbotomy molbotomy Public

   A simple tool to split your molecular data

   Python

3. Nano_Particles_Active_Learning Nano_Particles_Active_Learning Public

   Formulating Nanoparticles with Bayesian active learning

   Python

4. molML/MoleculeACE molML/MoleculeACE Public

   A tool for evaluating the predictive performance on activity cliff compounds of machine learning models

   Python 167 20

5. molML/traversing_chem_space molML/traversing_chem_space Public

   Python 16 3