Calculator Plugins

Introduction

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 wide range of life-science-related properties.

Short usage guide

• 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.

• 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, 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.

List of Calculator Plugins

• Elemental Analysis Plugin
• Naming Plugin
• Protonation
  • pK_a Plugin [training]
  • Major Microspecies Plugin
  • Isoelectric Point Plugin
• Partitioning
  • logP Plugin [training]
  • logD Plugin [training]
• 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
  • Stereo Analysis
• 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)
• Markush Enumeration Plugin
• Predictor Plugin
• Other
  • Hydrogen Bond Donor-Acceptor Plugin
  • Huckel Analysis Plugin
  • Refractivity Plugin
  • Resonance Plugin
  • Structural Frameworks Plugin
• Test Results
• References

Back to Marvin User's Guide

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