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EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit
Published 2025“…For a RDKit molecule, it provides (i) a PNG binary string with an image of the molecule with color-highlighted functional groups; (ii) a list of sets of atom indices (idx), each set corresponding to a functional group; (iii) a list of pseudo-SMILES canonicalized strings for the full functional groups; and (iv) a list of RDKit labeled mol objects, one for each full functional group. …”
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FAR-1: A Fast Integer Reduction Algorithm Compared to Collatz and Half-Collatz
Published 2025Subjects: -
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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“…</li></ul><p dir="ltr">The scripts rely on the following Python packages. Where available, repository links are provided:</p><ol><li><b>NumPy</b>, version 1.22.1</li><li><b>SciPy</b>, version 1.7.3</li><li><b>PyGAD</b>, version 3.0.1 — https://pygad.readthedocs.io/en/latest/#</li><li><b>bees-algorithm</b>, version 1.0.2 — https://pypi.org/project/bees-algorithm</li><li><b>KrakenOS</b>, version 1.0.0.19 — https://github.com/Garchupiter/Kraken-Optical-Simulator</li><li><b>matplotlib</b>, version 3.5.2</li></ol><p dir="ltr">All scripts are modular and organized to reflect the design stages described in the manuscript.…”
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The PF of ten comparative algorithms on the MMF1 test function.
Published 2025“…<p>The PF of ten comparative algorithms on the MMF1 test function.</p>…”
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The PS of ten comparative algorithms on the MMF1 test function.
Published 2025“…<p>The PS of ten comparative algorithms on the MMF1 test function.</p>…”
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Contrast enhancement of digital images using dragonfly algorithm
Published 2024“…Comparisons with state-of-art methods ensure the superiority of the proposed algorithm. The Python implementation of the proposed approach is available in this <a href="https://github.com/somnath796/DA_contrast_enhancement" target="_blank">Github repository</a>.…”
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Comparison of algorithm performance in ZDT1 and ZDT2 function tests.
Published 2025“…<p>Comparison of algorithm performance in ZDT1 and ZDT2 function tests.…”
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WST results for LLSKSO and other algorithms on benchmark test functions. (<i>α</i> = 0.05).
Published 2025“…<p>WST results for LLSKSO and other algorithms on benchmark test functions. (<i>α</i> = 0.05).…”
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WST results for LLSKSO and other algorithms on benchmark test functions. (<i>α</i> = 0.05).
Published 2025“…<p>WST results for LLSKSO and other algorithms on benchmark test functions. (<i>α</i> = 0.05).…”