skills/rdkit/scripts/similarity_search.py

• generate_fingerprint · function · L35-L57 — def generate_fingerprint(mol, method='morgan', radius=2, n_bits=2048)
• load_molecules · function · L60-L94 — def load_molecules(file_path)
• similarity_search · function · L97-L154 — def similarity_search(query_mol, database, method='morgan', threshold=0.7, radius=2, n_bits=2048, metric='tanimoto')
• write_results · function · L157-L173 — def write_results(hits, output_file)
• print_results · function · L176-L195 — def print_results(hits, max_display=20)
• main · function · L198-L293 — def main()