MarvinSketch : Calculations

In addition to the drawing capabilities MarvinSketch offers predictions of a number of properties for your compounds.

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

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For more information please visit the Calculator Plugins homepage.

 

Short usage guide

Calculator plugins are available directly from Marvin, Instant JChem and Reactor applications, and also from command line, API, or via 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.)

  • cxcalc is 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) in an easy way. Learn more about it in the Chemical Terms section.

  • Some of the calculators (such as logP, pKa and Predictor ) can be trained with the user's data via cxtrain.

  • Third-party calculations can be integrated easily into MarvinSketch via the Services module of the graphical user interface. For more information on integrating third-party calculations, see our Setting Services page.

The Calculator Plugins