Interestingly, the deprotonated form of this ligand also appears in the randomly selected subset used for structure generation and was correctly predicted by both the coordinating atom count (uncertainty 4.8E-6) and identification (uncertainty 1.2E-3) models, suggesting the absence of the single hydrogen atom made the identity of the sulfur coordinating atom more clear (SI Appendix, Table ). A fourth ligand prediction was initially flagged as incorrect but is relabeled as correct due to equivalence of the true and predicted coordinating atoms by resonance (SI Appendix, Table and Text S1).