Alejandro Martínez León

BindFlow. A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS

moldrug. moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​

StreamJSME. Streamlit component that use JSME to draw 2D molecules and use them on your Streamlit app

bindflow-api-paper-si. Everything to reproduce BindFlow's paper results

transrot. Lightweight Python package to calculate translational vector and rotational matrix between two sets of 3D coordinates

TOFF. TOFF: (Topologies from Open Force Fields) is a Python package to get OpenFF, GAFF and Espaloma topologies for MD simulations.