Multi-Atom Bonding in Cheminformatics
Richard L. Apodaca · 2020
Over the last several decades, cheminformatics has managed to produce a few dozen different ways to exchange molecular encodings and metadata. Despite ongoing experimentation with high-level encoding techniques, these formats are mostly devoid of new ideas around bonding. To the extent that bonding relationships are encoded at all, they occur almost universally as the union of exactly two atoms.