Molecular Gas Phase Conformational Ensembles

Accurately determining molecular structures' lowest energy states is crucial for fields like drug design and materials science. Conformational search engines, like Auto3D and RDKit, are valuable tools for this. We evaluate their effectiveness alongside CREST and Balloon, using collisional cross section data to validate. Our findings enhance molecular structure determination, aiding fields dependent on precise structures. gpcl_smiles_adducts.csv lists the 20 compounds in this dataset with raw and processed (canonical) SMILES and the MS adduct form used for collision cross section comparison ([M+H]+ for 18, [M-H]- for 2).