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DataSetBuilder

DataSetBuilder is designed to parse a wide array of common output files from a number of computational chemistry programs and organize the resulting data into a standard CSV file.
This is meant to enable users to use this data for machine learning models or simply to make it easier to parse, plot, and compare results.

AGIMUS Integration

When installed as part of the AGIMUS suite, DataSetBuilder can call other modules to more easily identify what types of data it should be looking for and how best to organize the results.

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