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Showing 1 - 4 results of 4 for search '(((( algorithm python function ) OR ( algorithm both function ))) OR ( algorithm basis function ))~', query time: 0.53s Refine Results
  1. 1
    EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit

    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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  2. 2
    Comparison of scores obtained by our interpenetration and scoring algorithm (ISA) and ROSETTA for a subset of structures.

    Comparison of scores obtained by our interpenetration and scoring algorithm (ISA) and ROSETTA for a subset of structures. by Kevin Sawade (16726527)

    Published 2023
    “…However, our algorithm was 1000 times faster than pyROSETTA (both algorithms have been parallelized on a per-structure basis using the Python package joblib [<a href="http://www.ploscompbiol.org/article/info:doi/10.1371/journal.pcbi.1010531#pcbi.1010531.ref069" target="_blank">69</a>]).…”
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  3. 3
    Predictive Analysis of Mushroom Toxicity Based Exclusively on Their Natural Habitat.

    Predictive Analysis of Mushroom Toxicity Based Exclusively on Their Natural Habitat. by Enrico Bertozzi (22461709)

    Published 2025
    “…Multiple SVM models were trained and evaluated, including configurations with linear and RBF (Radial Basis Function) kernels. </p><p dir="ltr">Additionally, an exhaustive hyperparameter search was performed using GridSearchCV to optimize the C, gamma, and kernel parameters (testing 'linear,' 'rbf,' 'poly,' and 'sigmoid'), aiming to find the highest-performing configuration. …”
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  4. 4
    Landscape17

    Landscape17 by Vlad Carare (22092515)

    Published 2025
    “…We validated the convergence, grid, and spin settings against published data from rMD17, using the appropriate functional and basis set: PBE/def2-SVP. We achieved energies and forces within 0.1 meV/atom and 5 meV/Å respectively, well within the standard acceptable resolution of 1 meV/atom and 10 meV/Å.…”
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