Configuration files

Several products of ChemAxon need some files which contain important data for the usage. These files might contain a reaction library, molecules or specific configuration settings.

Standardizer files

  • Standardizer configuration file for the transfomation of mesomeric groups to canonical forms: download

Reaction library (Reactor)

  • ChemAxon’s systematically collected new reaction library for Reactor containing generic virtual reactions with synthetic relevance: download

Biotransformation library (Metabolizer)

  • CYP450 xenobiotic biotransformation library for Metabolizer is under development.
  • Download the Demo version of the CYP450 xenobiotic biotransformation library and test Metabolizer. The library contains 12 reactions and the confirmed biotransformation of a cannabinol type substrate (find attached in biotransformation library as substrate.mrv).

Pharmacophore configuration file (JKlustor, Screen)

  • Calculation based pharmacophore definition for pmapper and JKlustor (by generatemd): download