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Command-line interface executable from any shell preferable.
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Identifier assignment
Conformer generation
Parameterization of molecules
Forcefield coverage report
Remaining questions
Should reports be aggregated? How possible is it to back-calculate a molecular structure based on the parameters used to to parameterize it?
Energy minimization with Psi4 (QM), OpenMM (MM)
Proposing a three-pronged approach.
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In principle, (2) and (3) could be served via the same entrypoint.
(1) would make use of QCFractal with a persistent server to handle most of the compute orchestration.