In this study, we developed a Python package, PyL3dMD, for calculating 3D descriptors from MD simulations. PyL3dMD is compatible with the popular simulation package LAMMPS and enables users to compute more than 2000 3D molecular descriptors from atomic trajectories generated by MD simulations.
Panwar, P., Yang, Q., and Martini, A.. (2023). PyL3dMD: Python LAMMPS 3D Molecular Descriptors. Journal of Cheminformatics, 15, 69. DOI: 0.1186/s13321-023-00737-5
