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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 4

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. Various_Data_Sciences_Assays Various_Data_Sciences_Assays Public

   Here I am presenting machine learning notebooks, which were used during various analysis, e.g. kaggle competitions: "Titanic - Machine Learning from Disaster", Spaceship Titanic", "House Prices - A…

   Jupyter Notebook

4. 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

5. GenAI-assisted-tool-for-Virtual-Screening GenAI-assisted-tool-for-Virtual-Screening Public

   This repository introduces a proof-of-concept toolkit for generative virtual screening, combining seed-based molecule generation, QSAR predictions, retrosynthesis, and reaction yield estimation pow…

   Jupyter Notebook