The new technique uses a different approach. It analyses the position of the different atoms within a molecule to understand its shape. These relative positions can be mapped and stored a molecular database. The new software first identifies a molecule’s centroid – the central point, based on the positions of its atoms. It then determines the atom closest to the centroid, the one farthest away, and the one that is farthest from this second atom. These atoms – essentially the centre and the extremes – are used as reference points for measuring distances to other atoms within the molecule.
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