Abstract
Homologous series (or compound series with repeated incremental structural changes) are frequently used for analysis and prediction of properties of chemical substances. They are usually constructed by adding CH2 or other functional groups to the parent molecule and form one-dimensional spaces where the molecule or substance properties are a function of one variable, the number of added groups. Analysis of the property changes in such a series can help to identify anomalies. Interpolation and limited extrapolation can also be used for property prediction. A simple method is proposed for an automated generation of such series. It shows all possible changes in molecular structure leading to the construction of series within a given collection of compounds, including non-intuitive combinations of changes. The series constructed using this algorithm may include sets of isomers, the properties of which are expected to be similar, thus increasing the coverage in sparsely populated collections of chemical compounds.
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