Usage Guide

Overview

SENDQSARpy simplifies the following workflows:

  1. Data Acquisition: Fetching and preprocessing data from the SEND database.

  2. Descriptor Calculation: Computing molecular descriptors for QSAR modeling.

  3. Model Building: Training predictive models using various algorithms.

  4. Evaluation: Assessing model performance.

Detailed Example

This is how you can use SENDQSARpy for a complete QSAR workflow:

from sendqsarpy import preprocess, calculate_descriptors, train_model

# Step 1: Preprocess the data
data = preprocess("path/to/send_data")

# Step 2: Calculate molecular descriptors
descriptors = calculate_descriptors(data)

# Step 3: Train the model
model = train_model(descriptors)

# Step 4: Evaluate the model
results = model.evaluate()

print("Model Evaluation:", results)