Introduction to Chemical Terms

Chemaxon's Chemical Terms is a language for adding advanced chemical intelligence to cheminformatics applications.

Chemical Terms provides chemistry and mathematical functions including:

  • property predictions

  • functional group recognition

  • isomer enumeration

  • conformer selection

  • ring and distance based topological functions

  • other electronical, steric and structural functions.

The functions are integrated via an open plugin interface providing dynamic loading, easy extension and programmatic access.

The Chemical Terms expressions can be used in various ChemAxon applications including JChem Base CT, Chemical Terms - JChem Cartridge, Instant JChem CT, Chemical Terms - Reactor, etc.; in custom applications via the API, or from command line using the "evaluate" tool (Chemical Terms Evaluator).

Some brief examples of applying the Chemical Terms language are:

  • Search filters calculated on the fly:

heteroAromaticRingCount() < 4 and
rotatableBondCount() <= 10;

  • Storing calculated properties in a database column:

mass() <= 500 and
logP() <= 5 and
donorCount() <= 5 and
acceptorCount() <= 10

  • Goal function for random evolutionary drug design:

dissimilarity("ChemicalFingerprint", actives) -
dissimilarity("PharmacophoreFingerprint", actives) > 0.6

  • Reactitvity rule for determine activated ring systems in a virtual reaction:

charge(ratom(1), "aromaticsystem") <= -0.2