openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
MIT License
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[Mixture] Refactor Data Extraction Scripts #49

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR refactors the data extraction scripts to remove redundancy, and to make it easier to extract data for different moieties / properties in the future.

Todo

Status