ATC Code Prediction

1. Input: SMILES Notation

What is SMILES? SMILES (Simplified Molecular Input Line Entry System) is a textual representation of a chemical compound's structure.

Example Input: A valid SMILES string such as CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)N represents a specific molecule in a format that the system can process.

2. Drawing the Molecular Structure

Upon receiving the SMILES string, the system uses RDKit to convert the SMILES string into a molecular structure and generate an image for visualization.

3. Prediction Process

Machine Learning Models: GCNs for ATC Classification
Each class-specific model predicts the probability of the compound belonging to the respective ATC class.