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3D-MoRSE Coding

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:

Ai, Aj atomic properties (e.g. total charge) of atoms i and j, resp.
s diffraction angle
rij 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)