opls
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
Protein PELE preparation
The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
A high-performance, pythonic implementation of Orthogonal Partial Least Squares Discriminant Analysis (OPLS-DA), tailored for metabolomics and bioinformatics
