Conformer generation benchmark. The output of Moltiverse was compared to that of five available tools for the seven cofactors collected in the Cofactorv1 dataset. The (isomeric if available) SMILES codes of these molecules were obtained from the PubChem 60 database. The functionality for conformer generation implemented in RDKit was used with the ETKDGv3 (RDKitetkdg3), ETKDGv3-mf (RDKitetkdg3-mf) and KDG (RDKitkdg) algorithms . CONFORGE was used with the systematic best (CFGsys-best), systematic default (CFGsys-def) and stochastic (CFGstochastic) modes. Torsional Diffusion was used with the "drugs" model using default parameters (TDdrugs) and the particle guidance sampling variant (TDdrugs-pg) . Conformator was used with the fast (CFMfast) and best (CFMbest) modes . ConfGenX was used in the default mode with the OPLS3e force field (CFXdef-opls3e) . A full compilation of abbreviations and their corresponding definitions is available in the Abbreviations section. Moltiverse was used with parameters reported in this cofactor-optimized protocol (Moltiversec1, where 'c1' denotes this first cofactor-specific protocol). Future protocols for other types of molecules (e.g., macrocycles, peptides, etc.) may be implemented under different modes. The twelve algorithm/mode combinations and their related features are summarized in Table . In all cases, the programs were requested to generate 250 conformers, and ten replicas were run per calculation. Detailed configurations and input scripts for ensemble generation are available at GitHub: and at DOI: (refer to the Data and Software Availability section).