Marvin, Calculator Plugin and Chemical Terms Demo
MarvinSketch is an advanced, Java based chemical editor for drawing chemical
structures, queries and reactions. It has a rich (and growing) list of editing
features, is chemically aware and is able to call ChemAxon's structure based
calculation plugins for structures on the canvas.
This is an implementation of
Marvin, you can create new structures
or open structure files and then visualise or perform calculations.
Various structure based calculations are
available from the "Tools" menu using the Calculator Plugins.
Notice that for some calculation results MarvinSpace can be used and
this will require Open GL to be installed on your computer.
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The Chemical Terms Evaluator is designed to evaluate
mathematical expressions on molecules using built-in chemical and general
purpose functions. It is equipped with chemical plugin calculations, chemical
substructure search and some additional chemical and general purpose functions.
- wide range of file types supported: MOL, MOL2, SDF, RXN, RDF (V2000/V3000),
SMILES, SMARTS/SMIRKS (recursive), MRV, InChi, CML, PDB etc
- Copy and paste between different editors
- Abbreviated groups
- Pre-loaded structure templates and "My Templates"
- 3D editing
- 3D geometry and conformer generation
- 2D cleaning and conformer generation
- Advanced query features (generic atoms and bonds, atom lists/not lists,
query properties, pseudo atoms, multiple groups, Link nodes, etc)
- Creating and editing molecule sets (without a database)
- Multipage documents and printing support
- Drawing and formatting shapes, arrows and text boxes
- Structure annotation
- User definable customisable styles (colours, structure representations,
Cross platorm delivery
- Structure based calculations can be called directly from MarvinSketch. For
a complete listing of functions please see the Calculator Plugins section
- Error checking (valence and reaction error checking)
- Structure query design (R-logic, SMARTS properties, etc)
- Isotopes, charges radicals, lone pairs and aliases are supported
- Manual and automapping for reaction drawing
- Advanced stereochemistry functions (E/Z double bonds, R/S chirality,
ABS/OR/AND enhanced stereo, etc)
- Marvin is Java based and so can run on all major operating systems,
ChemAxon make Marvin available in the following distributions:
- Java Applets can easily be implemented into Java
enabled web pages without the need for the user to install software or
- Java Beans can be directly installed to give
standalone desktop applications
- Java Web Start enables web delivery of end user
- .NET support