Supplmentary data for the maniscript "Essential Step toward Mining Big Polymer Data: PolyName2Structure, Mapping Polymer Names to Structures". Please cite our article if you use the dataset:

Lin, C., Wang, P. H., Hsiao, Y., Chan, Y. T., Engler, A. C., Pitera, J. W., ... & Tseng, Y. J. (2020). Essential Step Toward Mining Big Polymer Data: PolyName2Structure, Mapping Polymer Names to Structures. ACS Applied Polymer Materials, 2(8), 3107-3113.

• Curated Cases/ contains the manual curated cases

  • ROP1Fiexd_final.tsv_test.txt: ring opening with 1 monomer
  • CON1Fiexd_final.tsv_test.txt: condensation with 1 monomer
  • CON2Fiexd_final.tsv_test.txt: condensation with 1 monomer
  • ADD1Fiexd_final.tsv_test.txt: addition with 1 monomer

• Machine_Learning/Final_Training_Set/ contains the full traning set used in the study

  • All_good_train.txt: all the polymers in the training set
  • Addition/RingOpening/Condensation1/2_good_train.txt: the polymers with the reaction type of addition/ring opening/condensation with 1 or 2 monomers

• Machine_Learning/Test_Set/ contains the full testing set used in the study

Eevery datapoint in training set provided here is composed of serveral units. Every unit consists of four lines.

• First line: ID in PoLyInfo database
• Second line: Name of the polymer
• Third line: SMILES of the polymer
• Fourth line: SMILES of the monomer

• OPSIN