SparcleQC is a Python package that automatically creates protein:ligand, QM/MM-like input files for the quantum chemistry codes Psi4, Q-Chem, and NWChem.
Full documentation is available at https://sparcle-qc.readthedocs.io/en/latest/
Read our published article in JCIM here
- Caroline S. Glick, @carolinesargent
- Isabel P. Berry, @ipberry
Copyright (c) 2024, Caroline S. Glick
Project based on the Computational Molecular Science Python Cookiecutter version 1.10.