Opls Python Packages

moltemplate

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

pppele

Protein Preparation for PELE

peleffy

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

pi-oplsda

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

offpele

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

scikit-opls

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