The workflow starts with parsing the 3D structures from the .CDXML file to yield a MoleculeCollection (Figure ). Basic minimization with the MMFF94 force field as implemented in OpenBabel followed by conformer generation with the CREST v4 workflow created the desired conformer ensembles. These ensembles were subjected to geometry evaluation with the B97-3c method as implemented in ORCA. Upon conformer generation, the NMR isotropic shieldings were calculated with RIJCOSX-PBE0 / pcSseg-2 + CPCM(chloroform). Molli features simple syntax that is used to compute the NMR shieldings (Figure ). Molli implements a parser of output files, which was used to scrape thermochemical and magnetic properties and stores them within the molecule objects. Boltzmann weights were computed, and the resulting weighted average NMR chemical shifts were subsequently compared to the experimental data showing close correspondence (Tables ). The average errors in the range