Models with 32 Radial Distribution Function Values and Eight Additional Descriptors

3 Models with 32 Radial Distribution Function Values and Eight Additional Descriptors 

The compounds were described by a set of 32 radial distribution function (RDF) code values [27] representing the 3D structure of a molecule and eight additional descriptors. The 3D coordinates were obtained using the 3D structure generator GORINA [33]. 

This study was done because we wanted to see whether 3D descriptors can improve on the models obtained by 2D descriptors. Futhermore, we wanted to use the descriptor set as initially chosen, without any tedious selection of descriptor as reported in the Tutorial in Section 10.1.5.2. 

The radial distribution Function (RDF) of an ensemble of N atoms can be interpreted as the probability distribution to find an atom in a spherical volume of 

By including characteristic atomic properties, A. of atoms i andj, the RDF code can be used in different tasks to fit the requirements of the information to be represented. The exponential term contains the distance r j between the atoms i andj and the smoothing parameter fl, which defines the probability distribution of the individual distances. The function g(r) was calculated at a number of discrete points with defined intervals. 

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