Pairwise distance descriptor for 6-AIH+
收藏Figshare2022-01-29 更新2026-04-08 收录
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https://figshare.com/articles/dataset/Pairwise_distance_descriptor_for_6-AIH_/14823825/1
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资源简介：
This data file contains the set of (nonequivalent) interatomic distance (R2) descriptors calculated between all pair of atoms of the protonated 6-azaindole molecule. The R2 descriptors are represented in vector form (size = 120) for each molecular configuration extracted from the 50 trajectory simulations. The rows of the dataset are sorted by simulation time and trajectory indices (1 to 50) in ascending order.
提供机构：
Mukherjee, Saikat; Barbatti, Mario; Pinheiro, Max
创建时间：
2021-06-29
