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Radial Distribution Function Coding


The Radial Distribution Function Code (RDF Code) is an exponential transform algorithm representing the probability of atomic distances in a molecule. The general form is:


Ai, Aj atomic properties of atoms i and j
B smoothing or temperature parameter
rij distance of atoms i and j
N number of atoms

The RDF Code is a representation of the distribution of 3D distances in a molecule and can, therefore, be directly interpreted. It can be used in more than 20 variations depending on what atomic properties are used and which resolution and restrictions are chosen. Basic information on the essentials of this descriptor can be found in:
M. C. Hemmer, V. Steinhauer, J. Gasteiger,
The Prediction of the 3D Structure of Organic Molecules from Their Infrared Spectra
Vibrat. Spectroscopy, 1999, 19, 151-164