The Tanimoto and Dice similarity measures are two widely used methods in chemical informatics to compare the structural similarity between molecules. These measures are extensively used in the field of drug discovery, where molecules with high structural similarity are often considered potential drug candidates.
In this Github repository, we will explore the use of Tanimoto and Dice similarity measures on the polymerized1 to polymerized50 dataset. This dataset consists of 50 polymer molecules, and we will use these similarity measures to compare the structural similarity between these molecules.
Convergence plots are a useful to determine the optimal length of an oligomer without increasing computational costs. The optimum length for the oligimer is 16.