Fig. 3: Outline of molecular fingerprinting workflow applied to a two-unit polymer structure.
From: Sizing up feature descriptors for macromolecular machine learning with polymeric biomaterials
a An exemplary two-monomer-unit polymer subset. b Binarized chemical attributes (Morgan Fingerprint) juxtaposed with an intra-molecular property enriched fingerprint (Molecular Embedding). c Explanatory diagrams mapping chemical structures to their characteristic atom features, bond features, and the resulting globally abstracted Molecular Graph. Adapted with permission from ref. 5 (copyright American Chemical Society, 2019).
