scikit-fingerprints/MolPILE
收藏Hugging Face2026-04-04 更新2025-10-25 收录
下载链接：
https://hf-mirror.com/datasets/scikit-fingerprints/MolPILE
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资源简介：
MolPILE是一个大规模分子数据集，用于化学信息学领域的机器学习模型预训练和评估。该数据集由多个主要化学数据库整合而成，包括UniChem、PubChem、Mcule、ChemSpace、SuperNatural3和COCONUT，经过预处理、标准化和可行性过滤。
MolPILE is a large-scale molecular dataset designed for pretraining and evaluating machine learning models in cheminformatics. It is compiled from several major chemical databases: UniChem, PubChem, Mcule, ChemSpace, SuperNatural3, and COCONUT, and has undergone preprocessing, standardization, and feasibility filtering of molecules.
提供机构：
scikit-fingerprints
