Calculations Plugins in MarvinSketch

    {warning} Known Issue In some environments, Calculations Plugins that can display their results in MarvinSpace causes MarvinSketch to close unexpectedly when the user closes the separate MarvinSpace window. To avoid this issue, simply uncheck the Display in MarvinSpace checkbox before displaying the calculation results.

    In addition to the drawing capabilities, MarvinSketch offers predictions of several properties for your compounds.

    Calculator Plugins are modules of ChemAxon's Marvin and JChem cheminformatics platforms which calculate physicochemical properties from chemical structures.

    For more information, see Calculator Plugins.

    Short Usage Guide

    Calculator plugins are available directly from Marvin, Instant JChem, and Reactor applications, and also from the command line, API, or through ChemAxon's Chemical Terms language.

    • The available calculator plugins are located in the Calculations menu in the graphical user interface of MarvinSketch, (and in the Tools menu in MarvinView.)
    • cxcalcis the command-line tool of the Calculator Plugin. Batch processing is available using cxcalc (see the list of calculations accessible from cxcalc).
    • Calculators are used in the Chemical Terms language to calculate combinations of properties (like Lipinski's rule of 5) easily. Learn more about it in the Chemical Terms section.
    • Some of the calculators (such as log P , p K a and Predictor ) can be trained with the user's data through cxtrain.
    • Third-party calculations can be integrated easily into MarvinSketch through the Services module of the graphical user interface. For more information on integrating third-party calculations, see Setting Services.

    The Calculator Plugins