CMDM-Lab / PN2S

PN2S

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.

Data Description

• 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

Data Format of Training Set

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

Other Useful Links

• OPSIN