Chemical Data Analysis and Visualization This project involves data analysis and visualization of chemical compound data using Python libraries like Pandas, RDKit, Matplotlib, Seaborn, and PIL. It ...

Single-molecule FRET analysis This repository contains a Python package and several Jupyter notebooks to analyze single molecule FRET data. The procedure is discribed in our article published in the ...

PaCS-Q is an open-source Python toolkit that simplifies QM/MM MD and MD simulations, making complex pathway sampling accessible and user-friendly. Seamlessly integrated with the AMBER MD suite, it ...