binding-affinity-PL / README.md
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metadata
license: mit
tags:
  - binding-affinity
  - biology
  - chemistry
pretty_name: Binding Affinity
configs:
  - config_name: default
    data_files:
      - split: train
        path: affinity-data-combined.parquet
      - split: davis
        path: davis.csv
      - split: davis-filtered
        path: davis-filtered.csv
      - split: kiba
        path: kiba.csv
      - split: pdbbind-2020-combined
        path: pdbbind-2020-combined.csv
      - split: pdbbind-2020-refined
        path: pdbbind-2020-refined.csv
      - split: bindingdb-ic50
        path: bindingdb-ic50.csv
      - split: bindingdb-ki
        path: bindingdb-ki.csv
      - split: bindingdb-ki-filtered
        path: bindingdb-ki-filtered.csv
      - split: bindingdb-kd
        path: bindingdb-kd.csv
      - split: glaser
        path: glaser.csv

Data Sources

bindingdb-ic50.csv: https://tdcommons.ai/ (tdc python package) bindingdb-kd.csv: https://tdcommons.ai/ (tdc python package) bindingdb-kd-filtered.csv: filtered manually (see standardize_data.ipynb) bindingdb-ki.csv: https://tdcommons.ai/ (tdc python package) davis.csv: https://tdcommons.ai/ (tdc python package) davis-filtered.csv: https://www.kaggle.com/datasets/christang0002/davis-and-kiba kiba.csv: https://tdcommons.ai/ (tdc python package) pdbbind-2020-combined.csv: https://www.pdbbind.org.cn/ pdbbind-2020-refined.csv: https://www.pdbbind.org.cn/ glaser.csv: https://huggingface.co/datasets/jglaser/binding_affinity