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Datasets:
jglaser
/
binding_affinity

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molecules
chemistry
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2
binding_affinity / data

Commit History

  1. eliminate index

    jglaser
    94c9517

  2. convert dtype to float32⁠

    jglaser
    5a93178

  1. update datasets⁠

    jglaser
    36e04be

  1. add covalent inhibitors split

    jglaser
    7aad16b

  1. add dataset with maximum sequence length 512

    jglaser
    fd1b48a

  1. really remove all KRAS proteins

    jglaser
    7fffd73

  1. update to most recent DBs, add split without KRAS

    jglaser
    558c2c3

  1. add IC50 values back

    jglaser
    d7c19d0

  1. update dataset to only inclulde Ki/Kd (but not IC50/EC50)

    jglaser
    fad2eb6

  1. make smiles canonical

    jglaser
    9737168

  1. update deepcoy DUDE predictions⁠

    jglaser
    91dc8a9

  1. update predictions for D-COID and deepcoy/DEKOIS⁠

    jglaser
    c066e7c

  1. add deepcoy DEKOIS and DUDE predictions

    jglaser
    fe94b5c

  1. add RF2 scoring for testing

    jglaser
    0a05de5

  1. add D-COID data set

    jglaser
    d802ce7

  2. update predictions

    jglaser
    acf20bc

  1. add DUDE predictions

    jglaser
    87404f2

  2. repartition DUD-E data

    jglaser
    8a87fcb

  3. add DUDE test data set

    jglaser
    c3db9b7

  1. normalize affinities

    jglaser
    85bd2ca

  2. remove outliers

    jglaser
    5225bab

  1. add parquet file

    jglaser
    89a844e