Molecular Gas Phase Conformational Ensembles
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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.
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Zenodo创建时间：
2023-08-15
