← Về thư mục
- validate_fp_type · function · L17-L21 — def validate_fp_type(fp_type)
- tanimoto_similarity · function · L24-L33 — def tanimoto_similarity(mol1, mol2, fp_type='ecfp4')
- find_similar · function · L36-L66 — def find_similar(query_smiles, library_smiles, threshold=0.7, fp_type='ecfp4')
- bulk_similarity_search · function · L69-L73 — def bulk_similarity_search(query_fp, library_fps, threshold=0.7)
- cluster_molecules · function · L76-L99 — def cluster_molecules(molecules, cutoff=0.4)
- find_mcs · function · L102-L109 — def find_mcs(molecules, timeout=60)
- similarity_matrix · function · L112-L130 — def similarity_matrix(molecules, fp_type='ecfp4')