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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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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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<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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Multi-scale detection of hierarchical community architecture in structural and functional brain networks
Published 2019“…We compare the brain’s structural and functional network architectures, and we demonstrate that structural graphs display a more prominent hierarchical community organization than functional graphs. …”
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A Python Package for the Localization of Protein Modifications in Mass Spectrometry Data
Published 2022Subjects: -
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Heterogeneity Analysis on Multi-State Brain Functional Connectivity and Adolescent Neurocognition
Published 2024“…<p>Brain functional connectivity or connectome, a unique measure for brain functional organization, provides a great potential to explain the neurobiological underpinning of behavioral profiles. …”
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Distribution of cross correlations in functional connectivity in ABIDE sample.
Published 2024Subjects: -
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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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