Combustion Mechanism Importer and Kinetic Models

Detailed kinetic models of combustion chemistry are typically published in "chemkin" form, without an unambiguous molecular description of the chemical species involved. This project created a tool, based on the open-source Reaction Mechanism Generator (RMG) software, to identify the species. The tool is in the RMG-Py folder, and requires the RMG-database folder to function. Also provided is a collection of kinetic models from the literature that have been at least partially "imported". These are in the RMG-models folder. Each model contains a "SMILES.txt" file listing SMILES strings of species that have been identified. The import.sh scripts show how to run the importer. Each of the three folders is a git repository, including full history. Work will continue on this project, so do look for updates, but this is a "snapshot". Version v1 corresponding to the end of the initial grant funding, version v2 corresponding to the end of a second funded project. The RMG-Py software is MIT licensed, and the identified molecular structures in the imported models are CC-BY.