import matplotlib.pyplot as plt
import matplotlib.patches as patches
import os
# Dictionary with parameters for the Excretion profile
excretion_data = {
# CLp_c (Probability): Traffic light colors
"CLp": {"bounds": [0, 0.3, 0.7, 1.0], "colors": ["#63C28D", "#FFDF33", "#C14E4E"]},
# CLr (L/h/kg): Custom palette. Visual bounds set at 0 and 1.5 for proportionality
"CLr": {"bounds": [0, 0.5, 1.5], "colors": ["#FFE24C", "#7DA7CA"]},
# T50 (-log h): Custom palette. Visual bounds set at -2 and 1
"T50": {"bounds": [-2, -1, 0, 1], "colors": ["#C96464", "#76C99B", "#7DA7CA"]},
# MRT (-log h): Custom palette. Visual bounds set at -2.4 and 1.2
"MRT": {"bounds": [-2.4, -1.2, 0, 1.2], "colors": ["#C96464", "#76C99B", "#7DA7CA"]},
}
def create_excretion_bars():
"""
Generates and saves the proportional bar charts for the Excretion parameters.
"""
# Dimensions requested: 8 cm x 2 cm (converted to inches for matplotlib)
fig_width = 8 / 2.54
fig_height = 1.3 / 2.54
# Create a new directory specific for Figure 4 (Excretion)
output_dir = "ADMET_Excretion_Bars"
os.makedirs(output_dir, exist_ok=True)
# Background color matching the established paper style
bg_color = '#FFFFFF'
for param, info in excretion_data.items():
bounds = info["bounds"]
colors = info["colors"]
# Format labels: for the extreme visual bounds, we can leave them blank or add > / <
labels = [str(b) for b in bounds]
# Initialize figure
fig, ax = plt.subplots(figsize=(fig_width, fig_height))
fig.patch.set_facecolor(bg_color)
ax.set_facecolor(bg_color)
min_val = bounds[0]
max_val = bounds[-1]
# Draw each colored segment proportionally based on value distance
for i in range(len(colors)):
start = bounds[i]
width = bounds[i+1] - bounds[i]
rect = patches.Rectangle(
(start, 0), width, 1,
facecolor=colors[i], edgecolor='none'
)
ax.add_patch(rect)
# Axes scaling
ax.set_xlim(min_val, max_val)
ax.set_ylim(0, 1)
# X-axis setup (ticks and labels)
ax.set_xticks(bounds)
ax.set_xticklabels(labels, rotation=45, ha='right', rotation_mode='anchor', fontsize=9)
# Hide top, left and right spines (borders)
ax.spines['top'].set_visible(False)
ax.spines['right'].set_visible(False)
ax.spines['left'].set_visible(False)
# Offset the bottom spine slightly downwards so it does not overlap the bar
ax.spines['bottom'].set_position(('outward', 5))
ax.spines['bottom'].set_linewidth(1)
# Tick styling
ax.tick_params(axis='x', direction='out', length=4, width=1, colors='black')
# Completely hide the Y axis
ax.get_yaxis().set_visible(False)
# Format parameter label for better readability
display_param = param
if param == "CLr":
display_param += " (L/h/kg)"
elif param in ["T50", "MRT"]:
display_param += " (-log h)"
elif param == "CLp":
display_param += " (Prob)"
ax.set_xlabel(display_param, fontsize=11, labelpad=5, weight='bold')
# Adjust layout manually to prevent UserWarning about margins
plt.subplots_adjust(bottom=0.45)
# Save the figure
filename = os.path.join(output_dir, f"{param}_bar.png")
plt.savefig(filename, dpi=300, bbox_inches='tight', facecolor=fig.get_facecolor())
plt.close()
if __name__ == "__main__":
print("Starting generation of Excretion profile bars...")
create_excretion_bars()
print("Process completed successfully! Check the 'ADMET_Excretion_Bars' folder.")