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jablonkagroup/odd_one_out

Dataset Details Dataset Description Tanimoto distance between Morgan fingerprints of SMILES in the ZINC dataset. We performed filtering to exclude sequences of molecules where there is no strong difference. Curated by: License: MIT Dataset Sources No links provided Citation BibTeX: @article{Irwin_2020, doi = {10.1021/acs.jcim.0c00675}, url = {https://doi.org/10.1021%2Facs.jcim.0c00675}, year = 2020, month = {oct}… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/odd_one_out.

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Dataset Details

Dataset Description

Tanimoto distance between Morgan fingerprints of SMILES in the ZINC dataset. We performed filtering to exclude sequences of molecules where there is no strong difference.

  • —Curated by:
  • —License: MIT

Dataset Sources

No links provided

Citation

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BibTeX:

bibtex
@article{Irwin_2020,
  doi = {10.1021/acs.jcim.0c00675},
  url = {https://doi.org/10.1021%2Facs.jcim.0c00675},
  year = 2020,
  month = {oct},
  publisher = {American Chemical Society ({ACS})},
  volume = {60},
  number = {12},
  pages = {6065--6073},
  author = {John J. Irwin and Khanh G. Tang and Jennifer Young and Chinzorig Dandarchuluun
  and Benjamin R. Wong and Munkhzul Khurelbaatar and Yurii S. Moroz and John Mayfield and Roger A. Sayle},
  title = {{ZINC}20{\textemdash}A Free Ultralarge-Scale Chemical Database for Ligand Discovery},
  journal = {J. Chem. Inf. Model.}
}