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algorithm python » algorithm within (Expand Search), algorithms within (Expand Search), algorithm both (Expand Search)
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EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit
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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Predicted body weights (kg) as a function of time (age in weeks) obtained from MARS algorithm.
Published 2024“…<p>Predicted body weights (kg) as a function of time (age in weeks) obtained from MARS algorithm.…”
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Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results
Published 2025“…A Python-based algorithm was developed for estimating the nonrandom two-liquid (NRTL) model parameters of aqueous binary systems in a straightforward manner from simplified molecular-input line-entry specification (SMILES) strings of substances in a system. …”
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Predicted body weights (kg) as a function of time (age in weeks) obtained from MARS algorithm and Gompertz model.
Published 2024“…<p>Predicted body weights (kg) as a function of time (age in weeks) obtained from MARS algorithm and Gompertz model.…”
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<b>Opti2Phase</b>: Python scripts for two-stage focal reducer
Published 2025“…</p><p dir="ltr">The package includes:</p><ul><li>Scripts for first-order analysis, third-order modeling, optimization using a Physically Grounded Merit Function (PGMF), and RMS-based refinement.…”
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FAR-1: A Fast Integer Reduction Algorithm Compared to Collatz and Half-Collatz
Published 2025Subjects: -
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A Genetic Algorithm Approach for Compact Wave Function Representations in Spin-Adapted Bases
Published 2025Subjects: -
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A Python Package for the Localization of Protein Modifications in Mass Spectrometry Data
Published 2022Subjects: -
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Steps in the proposed Apriori algorithm.
Published 2025“…<div><p>Physical fitness refers to the health of all body functions, including cardiorespiratory endurance, muscle strength, flexibility, stamina, and body composition, which can help individuals effectively cope with daily activities and sports challenges. …”
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An expectation-maximization algorithm for finding noninvadable stationary states.
Published 2020“…<i>(b)</i> Metabolic byproducts move the relevant unperturbed state from <b>R</b><sup>0</sup> (gray ‘x’) to (black ‘x’), which is itself a function of the current environmental conditions. …”
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Python implementation of the Trajectory Adaptive Multilevel Sampling algorithm for rare events and improvements
Published 2021“…<div>This directory contains Python 3 scripts implementing the Trajectory Adaptive Multilevel Sampling algorithm (TAMS), a variant of Adaptive Multilevel Splitting (AMS), for the study of rare events. …”
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Results of the application of different clustering algorithms to average functional connectivity from healthy subjects.
Published 2023“…<p>A) Resulting cluster inertia from applying the k-means algorithm described in the methods to empirical averaged functional connectivity from healthy subjects, with different numbers of clusters. …”
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