A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
This repository provides documentation for running the Active Learning workflow for fitting Gaussian Approximation Potentials.
R package that provide interactive graphical interface for metabolic profiling
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
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.
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.
This is a public repo to accompany the paper submission and meta-analysis of untargeted metabolomics data from heart failure patients.
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
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