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Merge pull request #27 from OpenFreeEnergy/add_results
Add benchmark results for different protocols as json files
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openfe_benchmarks/results/mcl1/mcl1_kartograf_mapper_lomap_network-2023_08_30.json
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| {"remarks": {"target": "mcl1", "openfe": "v0.11.0", "openff-toolkit": "v0.13.0", "alchemiscale": "v0.1.4", "openmm": "v8.0.0", "openmmforcefields": "v0.11.2", "scope-key": "openfe-v0_11_0-mcl1_kartograf_mapper_lomap_network", "Ligand FF": "OpenFF2.0", "network planner": "lomap", "atom mapper": "kartograf"}, "edges": {"edge_lig_48_lig_27": {"ligand_a": "lig_48", "ligand_b": "lig_27", "solvent": {"DG": [8.672986352575828, 8.720975060484317, 8.530378370671183], "error": null}, "complex": {"DG": [6.228478996368911, 5.959094769102208, 6.137568573443183], "error": null}}, "edge_lig_36_lig_33": {"ligand_a": "lig_36", "ligand_b": "lig_33", "solvent": {"DG": [-3.8216512042680493, -3.7776861841414293, -3.897916346392634], "error": null}, "complex": {"DG": [-2.739802615647118, -2.5288834697479565, -2.2070381030554227, -2.624655101295354], "error": null}}, "edge_lig_60_lig_63": {"ligand_a": "lig_60", "ligand_b": "lig_63", "solvent": {"DG": [-1.9098347734845662, -1.8256765709958027, 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openfe_benchmarks/results/mcl1/mcl1_kartograf_mapper_mst_network-2023_08_28.json
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| {"remarks": {"target": "mcl1", "openfe": "v0.11.0", "openff-toolkit": "v0.13.0", "alchemiscale": "v0.1.4", "openmm": "v8.0.0", "openmmforcefields": "v0.11.2", "scope-key": "openfe-v0_11_0-mcl1_kartograf_mapper_mst_network", "Ligand FF": "OpenFF2.0", "network planner": "MST", "atom mapper": "kartograf"}, "edges": {"edge_lig_43_lig_47": {"ligand_a": "lig_43", "ligand_b": "lig_47", "complex": {"DG": [-5.467351545018093, -5.6737708051260105, -5.37433399727138], "error": null}, "solvent": {"DG": [-6.805579920791316, -6.83740834312406, -6.803482613033821], "error": null}}, "edge_lig_46_lig_27": {"ligand_a": "lig_46", "ligand_b": "lig_27", "solvent": {"DG": [-2.002996947526685, -2.338548915618608, -2.144996321620323], "error": null}, "complex": {"DG": [-0.8110186292280267, -0.796011352736867, -0.5083269151767745], "error": null}}, "edge_lig_35_lig_49": {"ligand_a": "lig_35", "ligand_b": "lig_49", "solvent": {"DG": [-0.09372139187031676, -0.1430557666525973, -0.11313897266630887], "error": 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