Dataset of small molecules free energy in water (FreeSolv) curated and enriched using the Enalos tools and Enalos KNIME nodes for machine learning analysis
收藏NIAID Data Ecosystem2026-05-02 收录
数据链接：
官方服务：
资源简介：
A curated and enriched dataset for the hydration free energy in water (FreeSolv) of small molecules, intended for in silico model development. The dataset is retrieved from MoleculeNet. The curated FreeSolv dataset comprises 642 compounds enriched with 777 molecular descriptors extracted from their 2D structure using EnalosMold2 KNIME node. More curated datasets are available via chemPharos: https://db.chempharos.eu/datasets/Datasets.zul
创建时间：
2025-02-06
