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openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
MIT License
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Adds a Utility for Generating ForceBalance Inputs #32

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR adds a CLI utility for generating a ForceBalance - OpenFF Evaluator options file for a given physical property training set.

Status