The 3D-MoRSE (3D-Molecule Representation of Structures based on Electron diffraction) is based on an equation for the calculation of theoretical intensities of an electron diffraction experiment:
A_{i}, A_{j} | atomic properties (e.g. total charge) of atoms i and j, resp. |
s | diffraction angle |
r_{ij} | distance between atoms i und j |
N | number of atoms in a molecule |
This method allows the
transformation of the 3D structure into a fixed-length code. The code is independent
of translation and rotation of the molecule and can be applied to QSAR und QSPR
studies. The basics of this method can be found in:
J. H. Schuur,
P. Selzer, J. Gasteiger J.
The
Coding of the Three-dimensional Structure of Molecules by Molecular Transforms
and Its Application to Structure - Spectra Correlations and Studies of Biological
Activity, Chem.
Inf. Comput. Sci., 36, 334-344 (1996)