Wetland Environmental Hazard: Avian Toxicity (A. platyrhynchos) Dashboard

DrugBank database
MolPort database
Python script number 112 to build the frequency distribution graph of the Anas_platyrhynchos_toxicity parameter on DrugBank molecules.
import matplotlib.pyplot as plt
import matplotlib.colors as mcolors
from matplotlib.patches import Patch
import numpy as np
from scipy.interpolate import PchipInterpolator

# 1. PASTE YOUR DATA HERE (Anas_platyrhynchos_toxicity)
datos_crudos = """Bin Center	% Frequency
0	4.3312101910828
0.05	37.4946921443737
0.1	26.072186836518
0.15	15.3290870488323
0.2	5.98726114649681
0.25	3.18471337579618
0.3	2.08067940552017
0.35	1.27388535031847
0.4	0.89171974522293
0.45	1.10403397027601
0.5	0.467091295116773
0.55	0.382165605095541
0.6	0.29723991507431
0.65	0.424628450106157
0.7	0.127388535031847
0.75	0.212314225053079
0.8	0.212314225053079
0.85	0.127388535031847
0.9	0
0.95	0
1	0"""

# 2. AUTOMATIC PROCESSING
lineas = datos_crudos.strip().split('\n')[1:] 
bins_array = []
freq_array = []

for linea in lineas:
    b, f = linea.strip().split() 
    bins_array.append(float(b))
    freq_array.append(float(f))

bins = np.array(bins_array)
freq = np.array(freq_array)
mean_val = np.average(bins, weights=freq)

interpolator = PchipInterpolator(bins, freq)
x_fit = np.linspace(min(bins), max(bins), 500)
y_fit = interpolator(x_fit)
y_fit = np.clip(y_fit, 0, None)

def get_colors(b_array):
    return ['#008000' if b < 0.4 else '#FFD700' if b <= 0.7 else '#B22222' for b in b_array]

colors_hex = get_colors(bins)
face_colors = [mcolors.to_rgba(c, alpha=0.60) for c in colors_hex]
edge_colors = [mcolors.to_rgba(c, alpha=0.90) for c in colors_hex]

# 3. CREATION OF THE GRAPH
plt.figure(figsize=(7, 6))

plt.bar(bins, freq, width=0.04, color=face_colors, edgecolor=edge_colors, linewidth=1.5, zorder=2)

# 4. LABELS AND TITLES
plt.xlabel('Avian Toxicity Probability (Oral LC50 < 2000 ppm)', fontsize=12)
plt.ylabel('% Frequency', fontsize=12)
plt.title('Wetland Environmental Hazard: Avian Toxicity (A. platyrhynchos)', fontsize=14)

legend_elements = [
    Patch(facecolor=mcolors.to_rgba('#008000', 0.6), edgecolor='#008000', label='Non-Toxic / Safe (< 0.4)'),
    Patch(facecolor=mcolors.to_rgba('#FFD700', 0.6), edgecolor='#FFD700', label='Moderate Hazard (0.4 - 0.7)'),
    Patch(facecolor=mcolors.to_rgba('#B22222', 0.6), edgecolor='#B22222', label='High Ornitotoxicity (> 0.7)')
]
plt.legend(handles=legend_elements, loc='upper right', framealpha=0.95, fontsize=10)

plt.grid(axis='y', linestyle=':', alpha=0.7, zorder=0)
plt.xlim(-0.05, 1.05)
plt.ylim(0, max(freq) * 1.1) 
plt.tight_layout()

plt.show()