nostrumbiodiscovery

NostrumBioDiscovery's starred repositories

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

Language:PythonMIT1200

Python package to analyse and prepare libraries of chemical compounds for molecular simulations.

Language:PythonMIT800

Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]

Language:PythonApache-2.0900

In silico platform to analize MD trajectories using metrics, clustering and machine&deep learning techniques

Language:Jupyter NotebookNOASSERTION900

A game theoretic approach to explain the output of any machine learning model.

Language:Jupyter NotebookMIT2217400