The chemical structures of CPs were represented with SMILES strings. RDKit library was used to convert SMILES strings into three types of molecular features (MFs), including RDKit Descriptor, molecular access system (MACCS), and extended connectivity fingerprints (ECPF6). RDKit Descriptor consists of the 209 molecular properties calculated by RDKit package, covering structural connectivity, geometry, electronic properties, and chemical composition. MACCS is a predefined fragment library with a subset of 166 keys which counts the presence of 166 various chemical fragments, such as S-N and alkaline metal, whereas one extra key with zero value is added as a consequence of Python's array-indexing-by-zero convention, resulting in a 167-bit vector. ECFP6, a flavor of Morgan fingerprints, considers the neighboring connectivity of atoms with 1024 keys, which was generated by selecting the maximum diameter of the circular atom neighborhood to be six. We performed feature selection on 209 RDKit descriptors to eliminate irrelevant or redundant features, with the details presented in Note S1.