scikit-fingerprints/MolPILE

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.