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algorithms protein » algorithms within (Expand Search), algorithms often (Expand Search)
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“…In medicinal chemistry, they are the basis for analyzing ligand–biomacromolecule interactions. 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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Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results
Published 2025Subjects: “…differential evolution algorithm…”
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FAR-1: A Fast Integer Reduction Algorithm Compared to Collatz and Half-Collatz
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The algorithm is designed to identify patterns in the treatment dataset.
Published 2025“…<p>This process involves two key functions. First, from lines 1 to 8, the algorithm identifies amino acids that meet the occurrence threshold, starting with patterns of length 1. …”
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NRPStransformer, an Accurate Adenylation Domain Specificity Prediction Algorithm for Genome Mining of Nonribosomal Peptides
Published 2025“…Leveraging the sequences within the flavodoxin-like subdomain, we developed a substrate specificity prediction algorithm using a protein language model, achieving 92% overall prediction accuracy for 43 frequently observed amino acids, significantly improving the prediction reliability. …”
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