• input.csv: The file input.csv with 206 monomers from various polymer classes was used as input for validation of HTA tool: https://github.com/IBM/HeadTailAssign. The last column of input.csv file are the ground-truth repeat units with the head and tail tagged with with the symbols [:1] and [:2], respectivelly.
• output_hta_hf-sto3g.csv: Output file obtained from HTA tool: https://github.com/IBM/HeadTailAssign using HF/STO3G quantum theory level
• output_hta_b3lyp-631g.csv: Output file obtained from HTA tool: https://github.com/IBM/HeadTailAssign using B3LYP/631G quantum theory level