if not os.path.exists(out_dir): os.makedirs(out_dir) out_fig = os.path.join(out_dir, "algdock_vs_experiment.pdf") out_log = os.path.join(out_dir, "rmse_pearsonR.dat") ys = [] y_errs = [] for target_ligand in target_ligands: ys.append(algdock_bfes[ref_ligand][target_ligand]) y_errs.append(algdock_errors[ref_ligand][target_ligand]) ys = np.array(ys) y_errs = np.array(y_errs) * error_scales[i] / 2. dummy_ligands = ["abc" for _ in ys] scatter_plot_info(xs, ys, dummy_ligands, out_log) ylim = ylims[i] if ylim is not None: ylim = [float(s) for s in ylim.split("_")] scatter_plot(xs, ys, args.xlabel, args.ylabel, out_fig, show_xy_axes=True, yerr=y_errs, ylimits=ylim, show_regression_line=True, show_diagonal_line=False,
# use one std for errorbar xerr /= 2. yerr /= 2. if ref_ligand in ligands_to_scale_error: yerr *= args.error_scale_factor #markercolors = ["b" if ".inactive." in ligand or ligand == "phenol.A__AAA" else "r" for ligand in ligands] markers = [ "D" if ".inactive." in ligand or ligand == "phenol.A__AAA" else "." for ligand in ligands ] markercolors = ["k" for ligand in ligands] if len(x) > 1: scatter_plot_info(x, y, ligands, out_text_file) scatter_plot(x, y, args.xlabel, args.ylabel, out_figure_file, show_xy_axes=args.show_xy_axes, xerr=xerr, yerr=yerr, show_regression_line=True, show_diagonal_line=False, show_rmse=True, show_R=True, show_regression_line_eq=True, markers=markers,
xs = np.array(xs) # without CV ys = [] y_errs = [] for ref_ligand in ref_ligands: for target_ligand in target_ligands: ys.append(rbfes_without_cv[ref_ligand][target_ligand]) y_errs.append(rbfe_errors_without_cv[ref_ligand][target_ligand]) ys = np.array(ys) y_errs = np.array(y_errs) / 2. dummy_ligands = ["abc" for _ in ys] scatter_plot_info(xs, ys, dummy_ligands, "rmse_pearsonR_without_CV.dat") ylimits = [-10, 10] scatter_plot(xs, ys, args.xlabel, args.ylabel, "without_CV.pdf", show_xy_axes=True, yerr=y_errs, ylimits=ylimits, show_regression_line=True, show_diagonal_line=False, show_rmse=True, show_R=True, show_regression_line_eq=True, markersize=4, same_xy_scale=False, text_pos=[0.1, 0.7])