Moltiverse is a ligand conformer generator available as an open-source command line application written in the Crystal language based on the chem.cr library . Moltiverse uses the robust ecosystem of open-source applications to process the molecules and perform conformational sampling, using the chem.cr library as its foundation for file conversion, input creation, calculation execution, geometric analysis, and clustering. The conformer generation protocol consists of seven main steps: (i) molecular pre-processing which includes conversion of the SMILES (Simplified Molecular Input Line Entry System) code into three-dimensional coordinates using Open Babel software , (ii) initial conformer stretching, (iii) parameterization of the molecule with the GAFF2 force field using AmberTools 46 , (iv) energetic minimization, (v) sampling of the molecule conformations with the M-eABF 47 method in vacuum using the NAMD 48 molecular dynamics engine, (vi) structure clustering, and (vii) conformer ensemble refinement using electronic structure optimization calculations with XTB software . Each step of the protocol is described in detail in the following subsections.