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HTS Screening Dataset #116

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kexinhuang12345 opened this issue Sep 24, 2021 · 0 comments
Open

HTS Screening Dataset #116

kexinhuang12345 opened this issue Sep 24, 2021 · 0 comments
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@kexinhuang12345
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good first issue Good for newcomers help-wanted new-dataset Request new dataset.

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@kexinhuang12345
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Describe the problem
Current HTS dataset in TDC is single-assay only. One large-scale HTS available out there is ChEMBL. It has 290,041 assays and 1,057,015 compounds. It will contain 6,882,639 data points.

Reference: https://pubs.rsc.org/en/content/articlelanding/2018/SC/C8SC00148K

Describe the solution you'd like

from tdc.single_pred import HTS
data = HTS(name = 'ChEMBL_HTS', label = 'ASSAY NAME', path = './data')

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@kexinhuang12345 kexinhuang12345 added good first issue Good for newcomers new-dataset Request new dataset. help-wanted labels Sep 24, 2021
@kexinhuang12345 kexinhuang12345 self-assigned this Sep 24, 2021
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good first issue Good for newcomers help-wanted new-dataset Request new dataset.
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