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the simple alchemistry test set

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alchemtest is a collection of test datasets for alchemical free energy calculations. The datasets come from a variety of software packages, primarily molecular dynamics engines, and are used as the test set for alchemlyb. The package is standalone, however, and can be used for any purpose.

Datasets are released under an open license that conforms to the Open Definition 2.1 that allows free use, re-use, redistribution, modification, separation, for any purpose and without a charge.

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