Five types of fingerprints (a total of 2741 parameters) were calculated for this research, including CDK fingerprints (1024 bits), CDK extended fingerprints (1024 bits), E-States fingerprints (79 bits), substructure fingerprints (307 bits), and substructure fingerprints count (307 bits). Molecular fingerprints are a subclass of molecular descriptors that can be obtained without quantum-mechanical calculations. They belong to the class of fragment-based descriptors , and they were used in this study due to their high potential for the high-throughput screening of materials. These fragmentbased descriptors are represented as a Boolean array, indicating the existence of the corresponding fragments in the molecule. The descriptions of the molecular fingerprints used in this study are listed in Table . CDK fingerprints, CDK extended fingerprints, and E-state fingerprints are a good expression of the molecular backbones.