[Mixture] Expand Data Availability Filters

openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.

MIT License

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Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

This PR expands the data availability scripts to extract data for a more diverse set of chemical environments.

This PR also adds a new script which will summarise which data is available for which chemical environments.