Calculator Plugins are modules of ChemAxon's Marvin and JChem cheminformatics platforms which calculate physico-chemical properties from chemical structures. Calculator Plugins currently cover a range of life science related properties and the development of new plugins is ongoing. Available directly from Marvin, Instant JChem, and Reactor applications, command line, API, or via ChemAxon's Chemical Terms language. The calculations can be performed in single or batch mode.
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 Plugind. Batch processing is available using cxcalc
(see the list of calculations
accessible from cxcalc).
The calculations are used in the Chemical Terms language with which you are able to calculate combinations of properties (like Lipinski's rule of 5) in an easy way. Learn more about it in the Chemical Terms section.
Plugin calculations can be used for filtering results of database searches in JChem Base, Instant JChem and JChem Cartridge.
Define smart reaction rules using plugin calculations in Reactor (ChemAxon's virtual reaction processing tool).
Plugin calculations can be integrated easily into any Java application. For more information on using calculator plugin Java API please see our chemaxon.marvin.calculation package.
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 modul of the Grafical User Interface. For more information on integrating third-party calculations see our Setting Services page.
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