openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
MIT License
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Add Support for Data Extraction from Raw Files #1

Closed SimonBoothroyd closed 5 years ago

SimonBoothroyd commented 5 years ago

Description

This PR integrates the existing code for extracting data from large numbers of ThermoML archives and storing it in easily queryable pandas DataFrame's.

Todos

Notable points that this PR has either accomplished or will accomplish.

Status