Language Elements

    The Chemical Terms Evaluator parses and evaluates expressions that are built from the following language elements:

    • Usual arithmetics:

      addition (+)


      multiplication (*)

      and division (/)

    • Logical operators:

      AND (&&)

      OR (| |)

      NOT (!)

    • Structure based chemical calculations with the help of chemical calculator plugins including charge, pKa, logP, logD calculations and extendible by others

    • Chemical and general purpose functions: predefined functions for taking maximum, minimum, getting atomic and molecular properties, performing chemical calculations that are not implemented by chemical calculator plugins, etc. The set of available functions can be extended by user defined functions.

    • Matching conditions: searches predefined functional groups or certain atoms of the functional groups specified by atom maps in the target molecule, either matching a target atom with any of the specified query atoms or else searching the functional group in the target molecule without a specified target atom, the return value istrue if a matching is found, false otherwise

      Note: matching condition functions are not available in Marvin, they can be used only if JChem software package is installed.

    • Input context: functions for accessing input data

    A set of short reference tables provides a summary of the available functions / calculations and the use of matching conditions.