prepared SDF doesn't contain r_exp_dg #320

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#329

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prepared SDF doesn't contain r_exp_dg#320

#329

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xiki-tempula

opened on Aug 13, 2025

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https://github.com/OpenFreeEnergy/IndustryBenchmarks2024/blob/main/industry_benchmarks/input_structures/prepared_structures/merck/hif2a/ligands.sdf
https://github.com/OpenFreeEnergy/IndustryBenchmarks2024/blob/main/industry_benchmarks/input_structures/prepared_structures/merck/syk/ligands.sdf
https://github.com/OpenFreeEnergy/IndustryBenchmarks2024/blob/main/industry_benchmarks/input_structures/prepared_structures/charge_annihilation_set/egfr/ligands.sdf
doesn't have the r_exp_dg tag

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