Showing 1 - 20 results of 16,078 for search '(((( algorithm novel function ) OR ( algorithm a function ))) OR ( algorithm python function ))', query time: 1.36s 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
    “…In this paper, a new RDKit/Python implementation of the algorithm is described, that is both accurate and complete. …”
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    The PS of ten comparative algorithms on the MMF14a Test Function. by Wenxing Wu (16853002)

    Published 2025
    “…<p>The PS of ten comparative algorithms on the MMF14a Test Function.</p>…”
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    Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results by Se-Hee Jo (20554623)

    Published 2025
    “…A Python-based algorithm was developed for estimating the nonrandom two-liquid (NRTL) model parameters of aqueous binary systems in a straightforward manner from simplified molecular-input line-entry specification (SMILES) strings of substances in a system. …”
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    <b>Opti2Phase</b>: Python scripts for two-stage focal reducer by Morgan Najera (21540776)

    Published 2025
    “…</p><p dir="ltr">The package includes:</p><ul><li>Scripts for first-order analysis, third-order modeling, optimization using a Physically Grounded Merit Function (PGMF), and RMS-based refinement.…”
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    23 benchmark functions. by Yu Liu (6938)

    Published 2025
    Subjects:
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