Showing 1 - 20 results of 13,981 for search '(((( algorithm used functional ) OR ( algorithm 8217 function ))) OR ( algorithm python function ))', query time: 0.40s Refine Results
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    EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit by Gonzalo Colmenarejo (650249)

    Published 2025
    “…Functional groups are widely used in organic chemistry, because they provide a rationale to analyze physicochemical and reactivity properties. …”
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    The optimal solution set of NYN by using different algorithms. by Yi Tao (178829)

    Published 2022
    Subjects: “…evolutionary genetic algorithm…”
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    The optimal solution set of HN by using different algorithms. by Yi Tao (178829)

    Published 2022
    Subjects: “…evolutionary genetic algorithm…”
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    Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results by Se-Hee Jo (20554623)

    Published 2025
    “…This algorithm conducts a series of procedures: (1) fragmentation of the molecules into functional groups from SMILES, (2) calculation of activity coefficients under predetermined temperature and mole fraction conditions by employing universal quasi-chemical functional group activity coefficient (UNIFAC) model, and (3) regression of NRTL model parameters by employing UNIFAC model simulation results in the differential evolution algorithm (DEA) and Nelder–Mead method (NMM). …”