DP5 Analysis

Notes

DP5 analysis generates vector-based representations for each atom and compares them with reference representations using Kernel Density Estimation. It runs in two modes, denoted as Error and Experimental.

In the Error mode, for each conformer, the scaled errors of calculation shifts are concatenated with condensed atom representations and compared with scaled errors for Exp5K NMR data set. In the Experimental mode, the Boltzmann-weighted calculated shifts are compared directly with experimental data.