Dataset for "ConfSolv: Prediction of solute conformer free energies across a range of solvents"

This dataset contains three archives. The first archive, full_dataset.zip, contains geometries and free energies for nearly 44,000 solute molecules with almost 9 million conformers, in 42 different solvents. The geometries and gas phase free energies are computed using density functional theory (DFT). The solvation free energy for each conformer is computed using COSMO-RS and the solution free energies are computed using the sum of the gas phase free energies and the solvation free energies. The geometries for each solute conformer are provided as ASE_atoms_objects within a pandas DataFrame, found in the compressed file dft coords.pkl.gz within full_dataset.zip. The gas-phase energies, solvation free energies, and solution free energies are also provided as a pandas DataFrame in the compressed file free_energy.pkl.gz within full_dataset.zip. Ten example data splits for both random and scaffold split types are also provided in the ZIP archive for training models. Scaffold split index 0 is used to generate results in the corresponding publication. The second archive, refined_conf_search.zip, contains geometries and free energies for a representative sample of 28 solute molecules from the full dataset that were subject to a refined conformer search and thus had more conformers located. The format of the data is identical to full_dataset.zip. The third archive contains one folder for each solvent for which we have provided free energies in full_dataset.zip. Each folder contains the .cosmo file for every solvent conformer used in the COSMOtherm calculations, a dummy input file for the COSMOtherm calculations, and a CSV file that contains the electronic energy of each solvent conformer that needs to be substituted for "EH_Line" in the dummy input file.本数据集包含三个压缩归档文件。 第一个归档文件full_dataset.zip涵盖近44000个溶质分子、近900万个构象的几何结构与自由能数据，覆盖42种不同溶剂。其中几何结构与气相自由能通过密度泛函理论（Density Functional Theory, DFT）计算得到；每个构象的溶剂化自由能采用真实溶剂类导体屏蔽模型（COSMO-RS）计算，溶液相自由能则为气相自由能与溶剂化自由能的加和。各溶质构象的几何结构以原子模拟环境（Atomic Simulation Environment, ASE）原子对象的形式存储于pandas数据框（pandas DataFrame）中，该数据文件位于full_dataset.zip内的压缩文件dft coords.pkl.gz。气相能量、溶剂化自由能与溶液相自由能同样以pandas数据框的形式存储于full_dataset.zip内的压缩文件free_energy.pkl.gz。该归档还提供了随机划分与骨架划分（scaffold split）两种划分方式下的共10组示例数据集划分，用于模型训练，对应发表文献中的结果即采用骨架划分索引0生成。 第二个归档文件refined_conf_search.zip包含从完整数据集抽取的28个代表性溶质分子的几何结构与自由能数据，这些分子经过精细化构象搜索，因此拥有更多被鉴定出的构象，其数据存储格式与full_dataset.zip完全一致。 第三个归档文件为full_dataset.zip中提供了自由能数据的每一种溶剂分别设立一个文件夹。每个文件夹内包含COSMOtherm计算所用的所有溶剂构象的.cosmo文件、COSMOtherm计算的虚拟输入文件，以及一份CSV文件，其中存储了各溶剂构象的电子能量，需将该能量替换至该虚拟输入文件中的"EH_Line"字段。