#Thermo chemkin format install

This is the most common format for combustion chemical kinetics. This very basic format from MDL is supported for both reading and writing. Although the schema for CML Reaction format used here is based as far as is possible on that developed by Peter Murray Rust's Group (mainly aimed at enzyme reactions), the extensions are not part of any standard and could be modified to fit in with schemas developed by other groups. The CML Reaction format implemented in OpenBabel is an attempt to provide such a description in a flexible way, and the conversion processes are designed to combine the structural and kinetics data when they come from different sources. The chemical structure of the fuel, pollutant, etc is clearly crucial to its behaviour. This would find use especially in various kinds of oxidation chemistry, for example, combustion, atmospheric chemistry, lubricant degradation and in vivo. There is currently no generally accepted file format which describes both the kinetics of reactions and the chemical structure of the reactants and products.

#Thermo chemkin format install

Some systems may need to install the Boost library to provide this capability. The references to molecules in OBReaction used smart pointers (std::tr1::shared_ptr) which considerably simplifies the housekeeping of deleting OBMol objects which are referred to in more than one reaction. Current implementation is aimed at the chemical kinetics of large systems of reactions for combustion and atmospheric chemistry. This provides a general way to extend, in the future, the description of reactions for use in other fields, like enzyme reactions. More detailed information, for instance on its kinetic rate coefficient, is kept in an attached classes derived from OBGenericData. The class OBReaction contains the basic information for a reaction: references to OBMol molecules for reactants and products, a title,comments and reversibility. Although most of the formats read, written and converted in OpenBabel are for molecules, the conversion framework is capable of handling other types of chemical (and indeed non-chemical) objects.