OPLS parameters for perfluoroalkanes in Foyer format. Source: Watkins and Jorgensen, J. Phys. Chem. A, 105, 2001 pp 4118-4125 http://dx.doi.org/10.1021/jp004071w
-
Updated
Aug 11, 2017 - Python
#
opls
Here are 13 public repositories matching this topic...
This repository provides documentation for running the Active Learning workflow for fitting Gaussian Approximation Potentials.
vasp density-functional-theory high-performance-computing quip lammps active-learning opls molten-salt scan-xc gaussian-approximation-potential
-
Updated
Aug 24, 2023 - Python
Scansite searches for motifs within proteins that are likely to be phosphorylated by specific protein kinases or bind to domains such as SH2 domains, 14-3-3 domains or PDZ domains.
-
Updated
May 28, 2024 - Java
R package that provide interactive graphical interface for metabolic profiling
r visualisation data-visualization pca metabolomics r-package interactive-visualizations opls nmr-spectroscopy pls metabonomics metabolomics-pipeline metabolic-profiling
-
Updated
Aug 2, 2024 - JavaScript
molecular-dynamics molecular-dynamics-simulation monte-carlo-simulation opls alchemical-free-energy-calculations opls-aa cm1a
-
Updated
Dec 18, 2024 - Python
This is a public repo to accompany the paper submission and meta-analysis of untargeted metabolomics data from heart failure patients.
-
Updated
Jan 31, 2025 - HTML
Scansite searches for motifs within proteins that are likely to be phosphorylated by specific protein kinases or bind to domains such as SH2 domains, 14-3-3 domains or PDZ domains.
-
Updated
Mar 5, 2025 - Java
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
molecular-dynamics open-science coarse-grained-molecular-dynamics lammps amber opls force-fields molecule-builder molecule-editor lammps-script-creator lammps-data lammps-tool
-
Updated
Nov 17, 2025 - Python
The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
-
Updated
Mar 31, 2026 - Python
A high-performance, pythonic implementation of Orthogonal Partial Least Squares Discriminant Analysis (OPLS-DA), tailored for metabolomics and bioinformatics
machine-learning bioinformatics chemistry metabolomics mass-spectrometry lc-ms opls multivariate-analysis opls-da oplsda ropls
-
Updated
Jul 2, 2026 - Python
Orthogonal PLS (OPLS / OPLS-DA) with a scikit-learn-compatible API
python scikit-learn sklearn metabolomics opls chemometrics partial-least-squares-regression pls partial-least-squares opls-da
-
Updated
Oct 30, 2026 - Python
Add this topic to your repo
To associate your repository with the opls topic, visit your repo's landing page and select "manage topics."