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algorithm python » algorithm within (Expand Search), algorithms within (Expand Search), algorithm both (Expand Search)
python function » protein function (Expand Search)
new functional » key functional (Expand Search), term functional (Expand Search), _ functional (Expand Search)
algorithm new » algorithm seu (Expand Search), algorithm used (Expand Search), algorithm flow (Expand Search)
algorithm co » algorithm cl (Expand Search), algorithm _ (Expand Search), algorithm b (Expand Search)
co function » cost function (Expand Search), cep function (Expand Search), _ function (Expand Search)
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EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit
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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FAR-1: A Fast Integer Reduction Algorithm Compared to Collatz and Half-Collatz
Published 2025Subjects: -
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Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results
Published 2025“…This algorithm conducts a series of procedures: (1) fragmentation of the molecules into functional groups from SMILES, (2) calculation of activity coefficients under predetermined temperature and mole fraction conditions by employing universal quasi-chemical functional group activity coefficient (UNIFAC) model, and (3) regression of NRTL model parameters by employing UNIFAC model simulation results in the differential evolution algorithm (DEA) and Nelder–Mead method (NMM). …”
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