haydn-jones/Smilodon

这是一个包含化学分子属性的 dataset，包含了如SMILES表示、qed、SPS、分子量（MolWt）、BalabanJ指数、TPSA、FractionCSP3、重原子数（HeavyAtomCount）、芳香环数（NumAromaticRings）、氢接受器数（NumHAcceptors）、氢供体数（NumHDonors）、可旋转键数（NumRotatableBonds）、环数（RingCount）、分子日志P（MolLogP）和分子折射率（MolMR）等特征。数据集分为训练集、验证集和测试集，分别用于不同的模型训练和评估阶段。

This dataset contains chemical molecule attributes, including features such as SMILES representation, quantum chemistry parameters like qed, SPS, molecular weight (MolWt), BalabanJ index, TPSA, FractionCSP3, heavy atom count (HeavyAtomCount), number of aromatic rings (NumAromaticRings), number of hydrogen acceptors (NumHAcceptors), number of hydrogen donors (NumHDonors), number of rotatable bonds (NumRotatableBonds), ring count (RingCount), molecular logP (MolLogP), and molecular refractivity (MolMR). The dataset is split into training, validation, and test sets for different stages of model training and evaluation.