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Showing 21 - 40 results of 2,939 for search '(( ((algorithm without) OR (algorithm within)) functional ) OR ( algorithm python function ))', query time: 0.42s 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 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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    Reflection matrix microscopy data and CLASS algorithms by Sungsam Kang (18931031)

    Published 2025
    “…<h3><b>Reflection matrix microscopy data and CLASS algorithms</b></h3><p dir="ltr">This software package includes essential algorithms for reflection matrix microscope (RMM) and the CLASS algorithm. …”
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    CageCavityCalc (<i>C</i>3): A Computational Tool for Calculating and Visualizing Cavities in Molecular Cages by Vicente Martí-Centelles (1422415)

    Published 2024
    “…Efficiently predicting such properties is critical for accelerating the discovery of novel functional cages. Herein, we introduce <i>CageCavityCalc</i> (<i>C</i>3), a Python-based tool for calculating the cavity size of molecular cages. …”
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    CageCavityCalc (<i>C</i>3): A Computational Tool for Calculating and Visualizing Cavities in Molecular Cages by Vicente Martí-Centelles (1422415)

    Published 2024
    “…Efficiently predicting such properties is critical for accelerating the discovery of novel functional cages. Herein, we introduce <i>CageCavityCalc</i> (<i>C</i>3), a Python-based tool for calculating the cavity size of molecular cages. …”
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    CageCavityCalc (<i>C</i>3): A Computational Tool for Calculating and Visualizing Cavities in Molecular Cages by Vicente Martí-Centelles (1422415)

    Published 2024
    “…Efficiently predicting such properties is critical for accelerating the discovery of novel functional cages. Herein, we introduce <i>CageCavityCalc</i> (<i>C</i>3), a Python-based tool for calculating the cavity size of molecular cages. …”
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    Comparison of scores obtained by our interpenetration and scoring algorithm (ISA) and ROSETTA for a subset of structures. by Kevin Sawade (16726527)

    Published 2023
    “…However, our algorithm was 1000 times faster than pyROSETTA (both algorithms have been parallelized on a per-structure basis using the Python package joblib [<a href="http://www.ploscompbiol.org/article/info:doi/10.1371/journal.pcbi.1010531#pcbi.1010531.ref069" target="_blank">69</a>]).…”
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