Conformational analysis of aspirin dataset
收藏Figshare2021-09-22 更新2026-04-08 收录
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https://figshare.com/articles/dataset/Conformational_analysis_of_aspirin_dataset/14813157/2
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资源简介：
These datasets contain the mean energy of different conformers of aspirin corresponding to the rotation of carboxylic acid and ester groups. The clusters C1 and C2 are selected based on the distribution of dihedral angles using the mean +/- standard deviation as a criteria. The energy difference between clusters C1 and C2 is calculated from the distribution of the test set (20000 points) as well as from the distribution of model predictions.
提供机构：
Ge, Fuchun; Dral, Pavlo O.; Pinheiro, Max; Ferré, Nicolas; Barbatti, Mario
创建时间：
2021-09-22
