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1. CNS_MPO_calculator CNS_MPO_calculator Public

   Here I provide some code that enables users to calculate CNS MPO score for their molecules, based on the SMILES and known pKa values.

   Python 2

2. MolPort-webscraper MolPort-webscraper Public

   Here I provide a script that allows the user to browse molport pages and collect SMILES of molecules of their interest

   Python 1

3. CNNdock CNNdock Public

   CNN based molecular docking classification of small molecules in Maestro Schrodinger

   Jupyter Notebook

4. Fingerprints-based_tool_for_small_drug_screening Fingerprints-based_tool_for_small_drug_screening Public

   Here I provide small drug screening toolkit based on RandomForrestClassifier

   Jupyter Notebook

5. Machine-Learning-Kaggle Machine-Learning-Kaggle Public

   Here I am presenting machine learning notebooks, which were used during kaggle competitions: "Titanic - Machine Learning from Disaster", Spaceship Titanic", "House Prices - Advanced Regression Tech…

   Jupyter Notebook

6. Toolkit-for-NAMD Toolkit-for-NAMD Public

   I present tools that accelerate molecular dynamics (MD) simulations using NAMD software and support the analysis of the obtained trajectories.

   Jupyter Notebook