XTB2-MolData : Dataset of 12 Million Molecules
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下载链接：
https://zenodo.org/record/6722298
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资源简介：
This dataset is an open chemistry database containing optimized molecular geometries and electronic properties calculated by the GFN2-xTB method (C. Bannwarth et al.) for 12.6 million organic molecules contained C, H, O, and N atoms.
The initial geometries, before optimization by GFN2-xTB method, are taken from PubChem PM6 (Shimazaki et al.) database.
We also include our python code to manage a large molecule database. This code includes scripts to generate input files for Gaussian software, to read Gaussian output files, to create a small reduced dataset based on clustering algorithm, and many scripts to analyze the molecular properties included in the database.
This code can be also taken from github: https://github.com/Castaneche/MolDataFW.
创建时间：
2022-06-29
