Calculations Plugins in MarvinSketch

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.

{info} 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.)

• 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) in an easy way. 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 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

  • p K _a Plugin

  • Major Microspecies Plugin

  • Isoelectric Point Plugin

• Partitioning

  • log P Plugin

  • log D 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

  • Huckel Analysis Plugin

  • Refractivity Plugin

  • Resonance Plugin

  • Structural Frameworks Plugin

• Naming Plugin

• Markush Enumeration Plugin