Add unique molecule identifiers to ThermoML

openforcefield / open-forcefield-tools

Tools for open forcefield development

MIT License

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Add unique molecule identifiers to ThermoML #28

Open jchodera opened 6 years ago

jchodera commented 6 years ago

@bmanubay @mrshirts : We really need to get a unique molecule identifier like canonical isomeric SMILES to be added to the ThermoML Archive. Would you be able to engage Ken Kroenlein about this?