EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit by 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 by 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). …”

<b>Opti2Phase</b>: Python scripts for two-stage focal reducer by 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.…”

Python scripts used to model CPU errors by Poisson distribution density mass function and to draw graph of Poisson events (needs Matplot, SciPy, PysimpleGUI and NumPy) by Santhosh Kumar Rajamani (13023678)

Python-based Monte Carlo Simulation Tool by Yangfan Jiang (9372782)

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

Results of the application of different clustering algorithms to average functional connectivity from healthy subjects. by Francisco Páscoa dos Santos (16510676)

“…Hierarchical clustering was computed using the scikit learn module in Python. C) Dendrogram of averaged functional connectivity from healthy subjects. …”

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... by Giacomo Janson (8138517)

Example of the CNF function for off-axis DHM holograms recorded in a non-telecentric configuration. by Raul Castañeda (13932971)

Contrast enhancement of digital images using dragonfly algorithm by Soumyajit Saha (19726163)

ADT: A Generalized Algorithm and Program for Beyond Born–Oppenheimer Equations of “<i>N</i>” Dimensional Sub-Hilbert Space by 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. …”

S1 File - by Yuh-Chin T. Huang (17867207)

“…In this study, we developed a computerized algorithm using the python package (pdfplumber) and validated against clinicians’ interpretation. …”

S1 Dataset - by Yuh-Chin T. Huang (17867207)

“…In this study, we developed a computerized algorithm using the python package (pdfplumber) and validated against clinicians’ interpretation. …”

Dataset of networks used in assessing the Troika algorithm for clique partitioning and community detection by Samin Aref (4683934)

“…Each network is provided in .gml format or .pkl format which can be read into a networkX graph object using standard functions from the networkX library in Python. …”

Design and implementation of DelaySSA. The input data for DelaySSA are reaction information, initial states, parameters and delays. Combining these into the simulation function, th... by Ziyan Jin (21021976)

gmxapi usage examples. by M. Eric Irrgang (4487278)

The workflow used to analyze imbalanced and balanced sequences. by Solomon Shiferaw Beyene (9143178)

Comparison of scores obtained by our interpenetration and scoring algorithm (ISA) and ROSETTA for a subset of structures. by Kevin Sawade (16726527)

Gene content overlap in <i>RNF43 G659fs</i> mutation-specific pathways. by Alexis M. Thornton (11068403)

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