Benchmark DeltaG plots now shift data to experimental DeltaG mean.

choderalab · Apr 11, 2022 · 17a89bd · 17a89bd
1 parent 40ef19d
commit 17a89bd
Showing 1 changed file with 4 additions and 4 deletions.
diff --git a/benchmarks/benchmark_analysis.py b/benchmarks/benchmark_analysis.py
@@ -211,12 +211,12 @@ def to_arsenic_csv(experimental_data: dict, simulation_data: list, out_csv: str
                    figsize=5,
                    filename='./plot_relative.png'
                    )
-# Absolute plot
+# Absolute plot, with experimental data shifted to correct mean
+experimental_mean_dg = np.asarray([node[1]["exp_DG"] for node in fe.graph.nodes(data=True)]).mean()
 plotting.plot_DGs(fe.graph,
                   target_name=f'{target}',
                   title=f'Absolute binding energies - {target}',
                   figsize=5,
-                  filename='./plot_absolute.png'
+                  filename='./plot_absolute.png',
+                  shift=experimental_mean_dg,
                   )
-
-