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openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
MIT License
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[Mixutre] Add Script to Build Pure + Mixture Data Training Sets #35

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR adds a script which concatenates the pure data training sets with the mixture data training sets to create the different pure + mixture data training sets.

Status