Introduction

GRiTS is a toolkit for working with coarse-grain systems. It uses mBuild to build up molecules and SMILES chemical grammar to facilitate the mapping from fine-to-coarse and coarse-to-fine.

The GRiTS uses openbabel and RDKit for working with SMILES. Openbabel is used in the coarse-graining step to find instances of SMILES patterns within a molecule and RDKit is used in the fine-graining step to build up the SMILES moeities into a complete structure.