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EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit
Published 2025“…In medicinal chemistry, they are the basis for analyzing ligand–biomacromolecule interactions. Ertl’s algorithm is an approach to extract functional groups in arbitrary organic molecules that does not depend on predefined libraries of functional groups. …”
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The optimal solution set of NYN by using different algorithms.
Published 2022Subjects: “…evolutionary genetic algorithm…”
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The optimal solution set of HN by using different algorithms.
Published 2022Subjects: “…evolutionary genetic algorithm…”
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Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results
Published 2025Subjects: “…differential evolution algorithm…”
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Results of the application of different clustering algorithms to average functional connectivity from healthy subjects.
Published 2023“…Hierarchical clustering was computed using the scikit learn module in Python. C) Dendrogram of averaged functional connectivity from healthy subjects. …”
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Python-based Monte Carlo Simulation Tool
Published 2024Subjects: “…Monte Carlo simulation, Radiation transfer, Multiple scattering algorithm, Temporal correlation function…”
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Algorithmic flow of the verifiable delay function.
Published 2024“…<p>Algorithmic flow of the verifiable delay function.</p>…”
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Curves of sigmoid functions used in our proposed algorithm.
Published 2022“…<p>Curves of sigmoid functions used in our proposed algorithm.</p>…”
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