This document provides the complete details of the application programming interface (API) for the Python version of the Reaction Mechanism Generator. The functionality of RMG-Py is divided into many modules and subpackages. An overview of these components is given in the table below. Click on the name of a component to learn more and view its API.
| Module | Description |
|---|---|
arkane |
Computing chemical properties from quantum chemistry calculations |
rmgpy.chemkin |
Reading and writing models in Chemkin format |
rmgpy.constants |
Physical constants |
rmgpy.data |
Working with the RMG database |
rmgpy.kinetics |
Kinetics models of chemical reaction rates |
rmgpy.molecule |
Molecular representations using chemical graph theory |
rmgpy.pdep |
Pressure-dependent kinetics from master equation models |
rmgpy.qm |
On-the-fly quantum calculations |
rmgpy.quantity |
Physical quantities and unit conversions |
rmgpy.reaction |
Chemical reactions |
rmgpy.rmg |
Automatic reaction mechanism generation |
rmgpy.solver |
Modeling reaction systems |
rmgpy.species |
Chemical species |
rmgpy.statmech |
Statistical mechanics models of molecular degrees of freedom |
rmgpy.thermo |
Thermodynamics models of chemical species |
rmgpy.exceptions |
Custom RMG exception classes |
arkane/index chemkin/index constants data/index kinetics/index molecule/index pdep/index qm/index quantity/index reaction/index rmg/index solver/index species/index statmech/index thermo/index exceptions