Merge pull request #191 from OpenFreeEnergy/cinnabar_absolute

Cookbook for plotting DG calc against DG exp when there are missing exp data

Author: hannahbaumann

cookbook/assets/calc_dg.tsv

@@ -0,0 +1,11 @@
+ligand	DG(MLE) (kcal/mol)	uncertainty (kcal/mol)
+lig_ejm_31	-0.09	0.05
+lig_ejm_42	0.7	0.1
+lig_ejm_46	-0.98	0.05
+lig_ejm_47	-0.1	0.1
+lig_ejm_48	0.53	0.09
+lig_ejm_50	0.91	0.06
+lig_ejm_43	2.0	0.2
+lig_jmc_23	-0.68	0.09
+lig_jmc_27	-1.1	0.1
+lig_jmc_28	-1.25	0.08

cookbook/assets/experimental.tsv

@@ -0,0 +1,13 @@
+ligand	estimate (kcal/mol)	uncertainty (kcal/mol)
+lig_ejm_42	-9.81	0.18
+lig_ejm_43	-8.29	0.18
+lig_ejm_45	-9.59	0.18
+lig_ejm_46	-11.35	0.17
+lig_ejm_47	-9.73	0.18
+lig_ejm_48	-9.03	0.18
+lig_ejm_50	-9.01	0.18
+lig_ejm_54	-10.57	0.18
+lig_ejm_55	-9.24	0.18
+lig_jmc_23	-11.74	0.18
+lig_jmc_27	-11.31	0.17
+lig_jmc_28	-11.01	0.18