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CNS_MPO_calculator
CNS_MPO_calculator PublicHere 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
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MolPort-webscraper
MolPort-webscraper PublicHere I provide a script that allows the user to browse molport pages and collect SMILES of molecules of their interest
Python 1
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CNNdock
CNNdock PublicCNN based molecular docking classification of small molecules in Maestro Schrodinger
Jupyter Notebook
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Fingerprints-based_tool_for_small_drug_screening
Fingerprints-based_tool_for_small_drug_screening PublicHere I provide small drug screening toolkit based on RandomForrestClassifier
Jupyter Notebook
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Machine-Learning-Kaggle
Machine-Learning-Kaggle PublicHere 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
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Toolkit-for-NAMD
Toolkit-for-NAMD PublicI present tools that accelerate molecular dynamics (MD) simulations using NAMD software and support the analysis of the obtained trajectories.
Jupyter Notebook
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