Pairwise distance descriptor for 6-AIH+
Max Pinheiro, Saikat Mukherjee, Mario Barbatti · Figshare · 2021
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.