scikit-fingerprints/MoleculeNet_ClinTox
收藏Hugging Face2024-07-18 更新2024-07-22 收录
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https://hf-mirror.com/datasets/scikit-fingerprints/MoleculeNet_ClinTox
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资源简介：
MoleculeNet ClinTox数据集是MoleculeNet基准的一部分，主要用于通过scikit-fingerprints库加载和返回。该数据集的任务是预测药物批准的可行性，具体包括预测临床试验的毒性和FDA最终批准状态，这两个任务都是二分类任务。数据集包含1477个样本，推荐使用scaffold分割方法，评估指标推荐使用AUROC。
The MoleculeNet ClinTox dataset is part of the MoleculeNet benchmark, designed to assess the viability of drug approval by predicting clinical trial toxicity and final FDA approval status. This is a multitask classification problem involving two binary classification tasks. The dataset contains 1477 samples, with scaffold split recommended and AUROC as the evaluation metric. The dataset is stored in CSV format in the clintox.csv file.
提供机构：
scikit-fingerprints
