Showing 1 - 20 results of 4,790 for search '(( algorithm pre function ) OR ( ((algorithm python) OR (algorithm a)) function ))*', query time: 0.51s Refine Results
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    EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit by Gonzalo Colmenarejo (650249)

    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 by Se-Hee Jo (20554623)

    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 by Morgan Najera (21540776)

    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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    Modeling Molecularly Imprinted Nanoparticles with LNKD: A Resource Efficient Algorithm for Polymer Cross-Linking by Emma Stevens (22257358)

    Published 2025
    “…Here, we propose LNKD (Linking Nodes in KD-trees), a resource-efficient algorithm for predicting pairs of reactive atoms in pre-cross-linked 3D structures of monomers that applies not only to the modeling of MIPs, but also chemical cross-linking in other materials. …”
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    A detailed process of iterative simulation coupled with bone density algorithm; (a) a function of stimulus and related bone density changes, and (b) iterative calculations of finite element analysis coupled with user’s subroutine for changes in bone density. by Hassan Mehboob (8960273)

    Published 2025
    “…<p>A detailed process of iterative simulation coupled with bone density algorithm; (a) a function of stimulus and related bone density changes, and (b) iterative calculations of finite element analysis coupled with user’s subroutine for changes in bone density.…”
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