skills/rdkit/scripts/molecular_properties.py

• calculate_properties · function · L25-L89 — def calculate_properties(mol)
• process_single_molecule · function · L92-L100 — def process_single_molecule(smiles)
• process_file · function · L103-L142 — def process_file(input_file, output_file=None)
• write_csv · function · L145-L157 — def write_csv(results, output_file)
• print_properties · function · L160-L202 — def print_properties(props)
• main · function · L205-L239 — def main()