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 , pK _a 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

• Elemental Analysis Plugin

• Protonation

  • pK _a Plugin

  • Major Microspecies Plugin

  • Isoelectric Point Plugin

• Partitioning

  • logP Plugin

  • logD Plugin

• Solubility

  • Solubility Plugin

• Charge

  • Charge Plugin

  • Polarizability Plugin

  • Orbital Electronegativity Plugin

  • Dipole Moment Calculation Plugin

• NMR

  • CNMR Prediction

  • HNMR Prediction

  • NMR Spectrum Viewer

• Isomers

  • Tautomers Plugin

  • Stereoisomers Plugin

• Conformation

  • Conformers Plugin

  • Molecular Dynamics Plugin

  • 3D Alignment Plugin

• Geometry

  • Topology Analysis Plugin

  • Geometry Plugin

  • Polar Surface Area Plugin (2D)

  • Molecular Surface Area Plugin (3D)

• Other

  • Hydrogen Bond Donor/Acceptor Plugin

  • Hückel Analysis Plugin

  • Refractivity Plugin

  • Resonance Plugin

  • Structural Frameworks Plugin

• Naming Plugin

• Markush Enumeration Plugin