scbirlab/rasmussen-2025-csd
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资源简介：
这是一个包含250k个从Cambridge Structural Database (CSD)中提取的有机金属化合物SMILES字符串的数据集，用于化学属性预测等任务。数据集以cc-by-4.0许可证发布，包含了分子重量、Crippen cLogP和拓扑表面积等额外信息。
This dataset consists of 250k SMILES strings extracted from the Cambridge Structural Database (CSD) for organometallic compounds, intended for tasks such as chemical property prediction. The dataset is released under the cc-by-4.0 license and includes additional information such as molecular weight, Crippen cLogP, and topological surface area.
提供机构：
scbirlab
