Mapping and classifying molecules from a high-throughput structural database

High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from computational searches, as well as the agglomeration of data of heterogeneous provenance leads to considerable challenges when it comes to navigating the database, representing its structure at a glance, understanding structure–property relations, eliminating duplicates and identifying inconsistencies. Here we present a case study, based on a data set of conformers of amino acids and dipeptides, of how machine-learning techniques can help addressing these issues. We will exploit a recently-developed strategy to define a metric between structures, and use it as the basis of both clustering and dimensionality reduction techniques—showing how these can help reveal structure–property relations, identify outliers and inconsistent structures, and rationalise how perturbations (e.g. binding of ions to the molecule) affect the stability of different conformers. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1186/s13321-017-0192-4) contains supplementary material, which is available to authorized users.