opls

This is a public repo to accompany the paper submission and meta-analysis of untargeted metabolomics data from heart failure patients.

thesis packaging with R functions used.

A high-performance, pythonic implementation of Orthogonal Partial Least Squares Discriminant Analysis (OPLS-DA), tailored for metabolomics and bioinformatics

Orthogonal PLS (OPLS / OPLS-DA) with a scikit-learn-compatible API

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.

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

Protein Preparation for PELE

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.

R package that provide interactive graphical interface for metabolic profiling

This repository provides documentation for running the Active Learning workflow for fitting Gaussian Approximation Potentials.

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies