Data accompanying publication: "General Chemically Intuitive Atom-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction"

Embeddings and raw files to complement the paper "General Chemically Intuitive Atom-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction". The embeddings should be all the data needed for full reproducibility of the results published. The GitHub repo GeneralDFT (https://github.com/moleculebits/GeneralDFT) contains the python scripts required to make use of the data, along with some basic plotting functionalities.本数据集为配合论文《面向反应条件预测机器学习方法的通用化学直觉原子级DFT描述符》（General Chemically Intuitive Atom-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction）制作的嵌入向量（Embeddings）与原始文件。该嵌入向量包含完整复现已发表研究成果所需的全部数据。GitHub仓库GeneralDFT（https://github.com/moleculebits/GeneralDFT）中提供了用于使用该数据集的Python脚本，以及部分基础绘图功能。