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  1. MAA-quantum-chemical-protocol MAA-quantum-chemical-protocol Public

    Calibrated, automated quantum-chemical protocol (CREST → CENSO → DFT → TD-DFT + pKa cycle) for protonation states and conformer ensembles of mycosporine-like amino acids, natural marine UV filters.

    Python 2

  2. CENSO CENSO Public

    Forked from grimme-lab/CENSO

    CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

    Python 1