import matplotlib.pyplot as plt
import matplotlib.patches as patches
import os
# Dictionary with parameters for the Organ Toxicity profile
organ_toxicity_data = {
# Neurotoxicity (log)
# Visual bounds set at -3 and 0 for proportionality around -2 and -1.5
"Neurotoxicity": {"bounds": [-3, -2, -1.5, 0], "colors": ["#63C28D", "#FFDF33", "#C14E4E"]},
# Drug-Induced Liver Injury (DILI)
"DILI": {"bounds": [0, 0.3, 0.7, 1.0], "colors": ["#63C28D", "#FFDF33", "#C14E4E"]},
# hERG Liability (Cardiac toxicity / QT prolongation)
"hERG_1uM": {"bounds": [0, 0.15, 0.4, 1.0], "colors": ["#63C28D", "#FFDF33", "#C14E4E"]},
"hERG_10uM": {"bounds": [0, 0.25, 0.75, 1.0], "colors": ["#63C28D", "#FFDF33", "#C14E4E"]},
"hERG_30uM": {"bounds": [0, 0.25, 0.8, 1.0], "colors": ["#63C28D", "#FFDF33", "#C14E4E"]},
"hERG_1-10uM": {"bounds": [0, 0.3, 0.7, 1.0], "colors": ["#63C28D", "#FFDF33", "#C14E4E"]},
"hERG_10-30uM": {"bounds": [0, 0.3, 0.7, 1.0], "colors": ["#63C28D", "#FFDF33", "#C14E4E"]},
# Respiratory Toxicity (Custom color palette extracted from HTML)
"Respiratory_toxicity": {"bounds": [0, 0.4, 0.8, 1.0], "colors": ["#00FF7F", "#F0E68C", "#CD853F"]},
# Nephrotoxicity
"Nephrotoxicity": {"bounds": [0, 0.3, 0.7, 1.0], "colors": ["#63C28D", "#FFDF33", "#C14E4E"]},
# Eye Irritation / Corrosion
"Eye_corrosion": {"bounds": [0, 0.2, 0.8, 1.0], "colors": ["#63C28D", "#FFDF33", "#C14E4E"]},
"Eye_irritation": {"bounds": [0, 0.3, 0.8, 1.0], "colors": ["#63C28D", "#FFDF33", "#C14E4E"]},
# Skin Toxicity
"Skin_corrosion": {"bounds": [0, 0.3, 0.8, 1.0], "colors": ["#63C28D", "#FFDF33", "#C14E4E"]},
"Skin_irritation": {"bounds": [0, 0.3, 0.7, 1.0], "colors": ["#63C28D", "#FFDF33", "#C14E4E"]},
"Skin_sensitisation": {"bounds": [0, 0.3, 0.8, 1.0], "colors": ["#63C28D", "#FFDF33", "#C14E4E"]},
# Acute Delayed Toxicity (ADT)
"ADT": {"bounds": [0, 0.4, 0.7, 1.0], "colors": ["#63C28D", "#FFDF33", "#C14E4E"]},
}
def create_organtox_bars():
"""
Generates and saves the proportional bar charts for the Organ Toxicity parameters.
"""
# Dimensions requested: 8 cm x 1.3 cm (converted to inches for matplotlib)
fig_width = 8 / 2.54
fig_height = 1.3 / 2.54
# Create a new directory specific for Figure 5 (Organ Toxicity)
output_dir = "ADMET_OrganToxicity_Bars"
os.makedirs(output_dir, exist_ok=True)
# Background color matching the established paper style
bg_color = '#FFFFFF'
for param, info in organ_toxicity_data.items():
bounds = info["bounds"]
colors = info["colors"]
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
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
# Replace underscores with spaces and add units where appropriate
display_param = param.replace("_", " ")
if param == "Neurotoxicity":
display_param += " (log)"
else:
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 Organ Toxicity profile bars...")
create_organtox_bars()
print("Process completed successfully! Check the 'ADMET_OrganToxicity_Bars' folder.")