MechGenv2.2

MechGen Version 2.2

Version 2.2 incorporates extensive software changes and some error corrections. Standard MechGen structure and SMILES strings are different for some compounds, but strings from previous versions are still recognized as valid input. No changes were made to chemistry assignments or estimates, but software changes and corrections resulted in some changes to complex generated mechanisms. The user manual, available at http://mechgen.cert.ucr.edu, was also updated to reflect changes to this version.

Software changes include:

• Extensive code pruning
• Feature additions and enhancements
• Error corrections
• A new algorithm to generate canonical structure strings that resulted in different canonical strings for some compounds (though the old strings are still accepted for inputs).
• Significant improvements and enhancements to the multi-generation mechanism software, including:
  • Corrections to some rxnfile output issues and others;
  • Rewritten subroutines for generating unimolecular reactions of excited alkyl radicals (though it is unclear if this significantly changed the generated mechanisms);

Software changes resulted in changes to complete mechanisms for more complex molecules and multi-generation mechanisms.