/tools/fep-benchmark

fep-benchmark

MCompChem/fep-benchmark

GitHub
benchmarkproperty-predictiondrug-discovery
118 stars34 forksAdded February 5, 2026
summary

The fep-benchmark repository offers a benchmark set specifically designed for evaluating relative free energy calculations. It is aimed at improving the accuracy of molecular property predictions in the context of drug discovery projects.

description

Benchmark set for relative free energy calculations.

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