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])