rinikerlab

Physical_Chemistry_Practicum-Molecular_Dynamics_Simulations

This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biology students at ETHZ

cpeptools

RDKit_mETKDG

A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.

vsCNN

A C++ and Python implementation of the volume-scaled common nearest neighbor clustering algorithm

mlddec

Dynamic_Reweighting_FamilyTree

Supporting Information for the Family Tree of Dynamic Reweighting Algorithms

vsa

VCD Spectra Alignment (VSA)