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1 function » _ function (Expand Search), a function (Expand Search)
severe functional » diverse functional (Expand Search), reveal functional (Expand Search), reveals functional (Expand Search)
algorithm python » algorithm within (Expand Search), algorithms within (Expand Search), algorithm both (Expand Search)
algorithm severe » algorithm where (Expand Search), algorithm before (Expand Search), algorithm steps (Expand Search)
python function » protein function (Expand Search)
algorithm 1 » algorithm _ (Expand Search), algorithms _ (Expand Search), algorithm 8217 (Expand Search)
1 function » _ function (Expand Search), a function (Expand Search)
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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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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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Search Algorithms and Loss Functions for Bayesian Clustering
Published 2022“…<p>We propose a randomized greedy search algorithm to find a point estimate for a random partition based on a loss function and posterior Monte Carlo samples. …”
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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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FAR-1: A Fast Integer Reduction Algorithm Compared to Collatz and Half-Collatz
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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).
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Efficient algorithms to discover alterations with complementary functional association in cancer
Published 2019“…We show that on two such datasets, one from project Achilles and one from the Genomics of Drug Sensitivity in Cancer project, UNCOVER identifies several significant gene sets with complementary functional associations with targets. …”
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Fractal dimension of cortical functional connectivity networks & severity of disorders of consciousness
Published 2020“…We used a Compact Box Burning algorithm to compute the fractal dimension of cortical functional connectivity networks as well as computing the fractal dimension of the associated adjacency matrices using a 2D box-counting algorithm. …”
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