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Standardize molecule support through openforcefield.topology.Molecule? #32

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jchodera opened this issue Sep 9, 2019 · 0 comments
Open

Standardize molecule support through openforcefield.topology.Molecule? #32

jchodera opened this issue Sep 9, 2019 · 0 comments

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@jchodera
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jchodera commented Sep 9, 2019

A bunch of functions in cmiles and fragmenter support a random/arbitrary subset of QCSchema JSON, QCSchema dict, SMILES, OEMol, and RDKit Mol.

It would be very helpful to standardize support for all of these through the openforcefield.topology.Molecule class, which is now stable enough to use as a standard exchange format.
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