Datasets:
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README.md
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---
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version: 1.0.0
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license:
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task_categories:
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- tabular-regression
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language:
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tags:
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- drug discovery
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- bioassay
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dataset_summary:
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drug discovery.
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citation:
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dataset_info:
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config_name: MolData
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features:
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3. Split the dataset (train, test, validation)
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If you would like to try these processes with the original dataset,
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please follow the instructions in the [Preprocessing Script.py](address) file located in our MolData repository.
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---
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version: 1.0.0
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license: cc-by-sa-4.0
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task_categories:
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- tabular-regression
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language:
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tags:
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- drug discovery
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- bioassay
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dataset_summary: >-
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A comprehensive disease and target-based dataset with 1.4 million molecules,
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collected from PubChem to accelerate molecular machine learning for better
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drug discovery.
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citation: |-
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@article{KeshavarziArshadi2022,
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title = {MolData, a molecular benchmark for disease and target based machine learning},
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volume = {14},
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ISSN = {1758-2946},
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url = {http://dx.doi.org/10.1186/s13321-022-00590-y},
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DOI = {10.1186/s13321-022-00590-y},
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number = {1},
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journal = {Journal of Cheminformatics},
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publisher = {Springer Science and Business Media LLC},
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author = {Keshavarzi Arshadi, Arash and Salem, Milad and Firouzbakht, Arash and Yuan, Jiann Shiun},
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year = {2022},
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month = mar
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}
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dataset_info:
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config_name: MolData
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features:
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3. Split the dataset (train, test, validation)
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If you would like to try these processes with the original dataset,
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please follow the instructions in the [Preprocessing Script.py](address) file located in our MolData repository.
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