Fix Remove Duplicates with Missing Columns

openforcefield / nistdataselection

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

MIT License

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Fix Remove Duplicates with Missing Columns #30

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR fixes an exception raised by the filter_duplicates function when the data set to filter did not have all of the expected (but optional) columns.

Status

[X] Ready to go