BindFlow
A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
Projects
Open-source tools I’ve built for drug design, free energy calculations and molecular simulation.
moldrug
A Profile-Restrained Chemical Space Navigator for Drug Design and Other Adventures.
StreamJSME
Streamlit component that use JSME to draw 2D molecules and use them on your Streamlit app
