#### RMG: Reaction Mechanism Generator

RMG is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react.

#### Arkane

Arkane is a tool for computing the thermodynamic properties of chemical species and high-pressure-limit rate coefficients for chemical reactions using the results of a quantum chemistry calculation. Thermodynamic properties are computed using the rigid rotor-harmonic oscillator approximation with optional corrections for hindered internal rotors. Kinetic parameters are computed using canonical transition state theory with optional tunneling correction.

#### RPMDrate: Ring Polymer Molecular Dynamics

RPMDrate is a free, open-source software package for using ring polymer molecular dynamics (RPMD) simulations to compute the bimolecular reaction rate coefficients for thermally activated processes in the gas phase.

#### GDOC

GDOC is an open source software library for global optimization of problems with ordinary differential equations (ODEs) embedded.

#### Chemprop

Chemprop is a graph neural network-based machine learning pipeline to predict properties of molecules and reactions developed and maintained by the Green group and collaborators. A branch of the software called Chemprop-IR also exists to predict the whole infrared absorption spectrum of a molecule from its chemical structure.

#### RMS

ReactionMechanismSimulator (RMS) is a Julia package for simulation and analysis of large chemical kinetic mechanisms. A python wrapper pyrms is available.

#### EMBER

EMBER is an open-source, transient solver for 1D reacting flow using large kinetic models applied to strained extinction.

#### EHreact

EHreact is a python package for the extraction and scoring of reaction templates based on common substructures in sets of reactions.

#### templatecorr

templatecorr is a python package for the correction of sets of reaction templates to enforce exclusivity, which significantly improves the performance of heuristic and machine-learned retrosynthesis models.

#### epsim

epsim is a python package for the calculation of electrostatic potential similarities between molecules.