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grimme-lab / CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
https://xtb-docs.readthedocs.io/en/latest/CENSO_docs/censo.html
GNU Lesser General Public License v3.0
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TS ensembles #44

Open marcostrasto opened 1 year ago

marcostrasto commented 1 year ago

Hi, any chance to adapt the censo/w orca protocol or similar to refine TS-ensembles? Maybe the answer is quite obvious so sorry in advance for my naivety... Marcos D. García