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algorithm python » algorithm within (Expand Search), algorithms within (Expand Search), algorithm both (Expand Search)
python function » protein function (Expand Search)
algorithm basis » algorithm based (Expand Search), algorithms based (Expand Search), algorithm ai (Expand Search)
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EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit
Published 2025“…Ertl’s algorithm is an approach to extract functional groups in arbitrary organic molecules that does not depend on predefined libraries of functional groups. …”
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Predictive Analysis of Mushroom Toxicity Based Exclusively on Their Natural Habitat.
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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Landscape17
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.…”