Automated tools for submitting molecules to QCArchive instances.
A development version of QCSubmit can be installed via conda:
conda install -c conda-forge -c omnia/label/rc -c omnia -c openff-qcsubmit
If you want the OpenEye Toolkit and Fragmenter, do instead:
conda install -c conda-forge -c omnia/label/rc -c omnia -c openeye openff-qcsubmit fragmenter
Note that the OpenEye Toolkit is required to use fragmenter and protomer enumeration. All other features can be used with RDKit.
Copyright (c) 2019-2021, Open Force Field Initiative
Project based on the Computational Molecular Science Python Cookiecutter version 1.1.