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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