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algorithm python » algorithm within (Expand Search), algorithms within (Expand Search), algorithm both (Expand Search)
used functional » based functional (Expand Search), key functional (Expand Search), new functional (Expand Search)
python function » protein function (Expand Search)
algorithm used » algorithm based (Expand Search), algorithms based (Expand Search), algorithm using (Expand Search)
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EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit
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.
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 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). …”
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<b>Opti2Phase</b>: Python scripts for two-stage focal reducer
Published 2025“…<p dir="ltr"><b>Opti2Phase: Python Scripts for Two-Stage Focal Reducer Design</b></p><p dir="ltr">The folder <b>Opti2Phase</b> contains the Python scripts used to generate the results presented in the manuscript. …”
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