Listed python codes of our algorithm with explanations (Python 3.9 recommended). حسب Takayuki Niizato (162226)

EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit حسب Gonzalo Colmenarejo (650249)

"…For a RDKit molecule, it provides (i) a PNG binary string with an image of the molecule with color-highlighted functional groups; (ii) a list of sets of atom indices (idx), each set corresponding to a functional group; (iii) a list of pseudo-SMILES canonicalized strings for the full functional groups; and (iv) a list of RDKit labeled mol objects, one for each full functional group. …"

Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results حسب Se-Hee Jo (20554623)

"…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). …"

Average quality scores of the models of the analysis set as a function of the <i>w</i>_<i>SP</i> with which the DOPE potential has been included in the objective function... حسب Giacomo Janson (8138517)

<b>Opti2Phase</b>: Python scripts for two-stage focal reducer حسب Morgan Najera (21540776)

"…</li></ul><p dir="ltr">The scripts rely on the following Python packages. Where available, repository links are provided:</p><ol><li><b>NumPy</b>, version 1.22.1</li><li><b>SciPy</b>, version 1.7.3</li><li><b>PyGAD</b>, version 3.0.1 — https://pygad.readthedocs.io/en/latest/#</li><li><b>bees-algorithm</b>, version 1.0.2 — https://pypi.org/project/bees-algorithm</li><li><b>KrakenOS</b>, version 1.0.0.19 — https://github.com/Garchupiter/Kraken-Optical-Simulator</li><li><b>matplotlib</b>, version 3.5.2</li></ol><p dir="ltr">All scripts are modular and organized to reflect the design stages described in the manuscript.…"

FAR-1: A Fast Integer Reduction Algorithm Compared to Collatz and Half-Collatz حسب Faizan Ali (21689861)

Adaptive H-REMD simulation algorithm. حسب Danial Pourjafar-Dehkordi (7165523)

ADT: A Generalized Algorithm and Program for Beyond Born–Oppenheimer Equations of “<i>N</i>” Dimensional Sub-Hilbert Space حسب Koushik Naskar (7510592)

"…In order to establish the workability of our program package, we selectively choose six realistic molecular species, namely, NO₂ radical, H₃⁺, F + H₂, NO₃ radical, C₆H₆⁺ radical cation, and 1,3,5-C₆H₃F₃⁺ radical cation, where two, three, five and six electronic states exhibit profound nonadiabatic interactions and are employed to compute diabatic PESs by using <i>ab initio</i> calculated adiabatic PESs and NACTs. …"

Complementary cumulative distribution functions of in degree distribution and fitted power law, lognormal and truncated power law distributions. حسب Olga Valba (10531121)

Constructing the dynamical law. حسب Robert Marsland (8616483)

Data_Sheet_1_Decoding emotional resilience in aging: unveiling the interplay between daily functioning and emotional health.PDF حسب Minhua Guo (18392646)

Effect of <i>|Δd</i>_<i>n</i><i>|</i> perturbation on 3D modeling. حسب Giacomo Janson (8138517)

Modeling with uniform <i>σ</i> values. حسب Giacomo Janson (8138517)

CageCavityCalc (<i>C</i>3): A Computational Tool for Calculating and Visualizing Cavities in Molecular Cages حسب Vicente Martí-Centelles (1422415)

"…Efficiently predicting such properties is critical for accelerating the discovery of novel functional cages. Herein, we introduce <i>CageCavityCalc</i> (<i>C</i>3), a Python-based tool for calculating the cavity size of molecular cages. …"

CageCavityCalc (<i>C</i>3): A Computational Tool for Calculating and Visualizing Cavities in Molecular Cages حسب Vicente Martí-Centelles (1422415)

"…Efficiently predicting such properties is critical for accelerating the discovery of novel functional cages. Herein, we introduce <i>CageCavityCalc</i> (<i>C</i>3), a Python-based tool for calculating the cavity size of molecular cages. …"

CageCavityCalc (<i>C</i>3): A Computational Tool for Calculating and Visualizing Cavities in Molecular Cages حسب Vicente Martí-Centelles (1422415)

"…Efficiently predicting such properties is critical for accelerating the discovery of novel functional cages. Herein, we introduce <i>CageCavityCalc</i> (<i>C</i>3), a Python-based tool for calculating the cavity size of molecular cages. …"

Search-based testing (Genetic Algorithm) - Chapter 11 of the book "Software Testing Automation" حسب Saeed Parsa (13893726)

"…Each chromosome is represented as an array where each elemnt of array indicates an input to the programunder test.</p> <p><br></p> <p>3. Algorithm</p> <p>Below is the main body of the test data generator program:</p> <p>  </p> <p>the main body of a Python program to generate test data for Python functions.…"

Revisiting the “satisfaction of spatial restraints” approach of MODELLER for protein homology modeling حسب Giacomo Janson (8138517)

"…In this work, we have explored the idea of modifying MODELLER with two effective, yet computationally light strategies to improve its 3D modeling performance. Firstly, we have investigated how the level of accuracy in the estimation of structural variability between a target protein and its templates in the form of <i>σ</i> values profoundly influences 3D modeling. …"

BOFdat: Generating biomass objective functions for genome-scale metabolic models from experimental data حسب Jean-Christophe Lachance (6619307)

"…BOFdat has a modular implementation that divides the BOF definition process into three independent modules defined here as steps: 1) the coefficients for major macromolecules are calculated, 2) coenzymes and inorganic ions are identified and their stoichiometric coefficients estimated, 3) the remaining species-specific metabolic biomass precursors are algorithmically extracted in an unbiased way from experimental data. …"

Pyrho Validation - Check re-gridded periodic data حسب Jimmy Shen (12664675)