3D MoRSE[15,10]

The 3D Molecule Representation of Structure based on Electron diffraction (MoRSE) descriptors provide 3D information from the 3D coordinates by using the same transform as in electron diffraction (which uses it to prepare theoretical scattering curves).

The descriptor equation is based on the general molecular transform and is given by

$$I(s) = \sum^{A-1}_{i=1} \sum^{A}_{j=i+1} w_i \cdot w_j \cdot \frac{\sin(s\cdot r_{ij})}{s \cdot r_{ij}}$$

where $I(s)$ is the scattered electron intensity, $w$ is an atomic property chosen as atomic number and $r_{ij}$ is the interatomic distances between i'th and j'th atoms