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

“…Functional groups are widely used in organic chemistry, because they provide a rationale to analyze physicochemical and reactivity properties. …”

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

“…</p><p dir="ltr">The package includes:</p><ul><li>Scripts for first-order analysis, third-order modeling, optimization using a Physically Grounded Merit Function (PGMF), and RMS-based refinement.…”

Verification of the in-line PS function. by Raul Castañeda (13932971)

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

“…A Python-based algorithm was developed for estimating the nonrandom two-liquid (NRTL) model parameters of aqueous binary systems in a straightforward manner from simplified molecular-input line-entry specification (SMILES) strings of substances in a system. …”

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

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

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

“…<p>A) Resulting cluster inertia from applying the k-means algorithm described in the methods to empirical averaged functional connectivity from healthy subjects, with different numbers of clusters. …”

Cost functions implemented in Neuroptimus. by Máté Mohácsi (20469514)

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

A Python Package for the Localization of Protein Modifications in Mass Spectrometry Data by Anthony S. Barente (14035175)

Reward function related parameters. by Honglei Pang (22693724)

“…A multi-objective reward function is formulated using stability indicators, including critical tire slip angle, critical sideslip angle, and critical yaw rate thresholds. …”

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)

Python implementation of the Trajectory Adaptive Multilevel Sampling algorithm for rare events and improvements by Pascal Wang (10130612)

“…</div><div><br></div><div>The `TAMS` folder contains the necessary files to run the TAMS algorithm. The `main.py` file is the file to be executed using a command of the type `python main.py`. …”

Example of landmark registration to align ‘peaks’ of high density in the probability density function (PDF) of CD4 expression on blood T cells for a target distribution and chosen... by Ross J. Burton (10941910)

A detailed process of iterative simulation coupled with bone density algorithm; (a) a function of stimulus and related bone density changes, and (b) iterative calculations of finit... by Hassan Mehboob (8960273)

Explained variance ration of the PCA algorithm. by Abeer Aljohani (18497914)

“…We developed a mechanism which converts a given medical image to a spectral space which have a base set composed of special functions. …”

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

“…Comparisons with state-of-art methods ensure the superiority of the proposed algorithm. The Python implementation of the proposed approach is available in this <a href="https://github.com/somnath796/DA_contrast_enhancement" target="_blank">Github repository</a>.…”

PyNoetic’s classification module supports a range of popular and widely used ML classification models with just a single line of function call. by Gursimran Singh (575288)

Definitions of global parameters used for constructing random ecosystems. by Robert Marsland (8616483)

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

“…The “ADT” program can be efficiently used to (a) formulate analytic functional forms of differential equations for ADT angles and diabatic potential energy matrix and (b) solve the set of coupled differential equations numerically to evaluate ADT angles, residue due to singularity­(ies), ADT matrices, and finally, diabatic potential energy surfaces (PESs). …”