The SMILE file of each molecule is used as the input for the descriptor generation using PaDEL, and each molecule is described by 17,957 descriptors including 1444 1D & 2D descriptors, 431 3D descriptors, and 16092 fingerprints. All of these descriptors are, however, considered as the discrete chemical knowledge elements that have been introduced in the numerous early literatures. This descriptor generation scheme requires the interatomic valencebonding connectivity being represented by SMILES format, not requiring the 3D molecular structure information (3D molecular structures are typically prepared in advance by the empirical potentials or assessable quantum chemistry calculations). The details for the categories of the descriptors are summarized in Table of ESI.