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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“…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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Performance profiles of these algorithms on the basis of the number of function evaluations.
Published 2021“…<p>Performance profiles of these algorithms on the basis of the number of function evaluations.…”
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The schematic view of the Radial Basis Function (RBF) algorithm.
Published 2021“…<p>The schematic view of the Radial Basis Function (RBF) algorithm.</p>…”
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Comparison of scores obtained by our interpenetration and scoring algorithm (ISA) and ROSETTA for a subset of structures.
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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Cost function calculated by QA with different hyperparameters.
Published 2025Subjects: “…currently available algorithms…”
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Cost function calculated by SA with different hyperparameters.
Published 2025Subjects: “…currently available algorithms…”
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