Advanced chemical editor for drawing chemical structures, queries and reactions
MarvinSketch allows users to quickly draw molecules through basic functions on the GUI and advanced functionalities such as sprout drawing, customisable shortcuts, abbreviated groups, default and user-defined templates and context-sensitive popup menus.
Chemical structure drawing
Atom and Bond properties
MarvinSketch has a rich support for atom and bond properties. Users can assign stereochemistry, charge, valence, radicals and isotopes to each atom. Single, double, triple bonds and aromatic forms are supported. Moreover, using wedge bonds user can assign stereochemistry to atoms. Additional data fields can also be attached to atoms, via “S-group” logic so that any user-defined information can be stored directly with the structural information.
You can draw single step reactions in MarvinSketch by placing a reaction arrow in any position, pointing in any direction in relation to reaction products. The structures ‘in front’ of the arrow will be recognized as reactants, structures ‘above’ the arrow as agents, and structures behind as products. Atoms can be automatically or manually mapped using the arrow function.
Atom lists, bond lists, not lists, generic atoms, R-groups, and lone pairs are among the query building features available in MarvinSketch. Link nodes, repeating units, pseudo atoms and homology groups, S-groups with attached data are also supported. SMARTS rules allow users to define any specific or generic queries.
Bringing the power of ChemAxon’s Calculator Plugin technology directly onto the canvas
Tune, combine and view
Calculator Plugins offer a solution to a wide range of problems faced by medicinal or computational chemists. ChemAxon’s Calculator Plugin suite is a cheminformatics toolkit to calculate structure-based properties and gives unmatched versatility and power in characterizing your structures. Through Chemical Terms, a language to parameterize and combine Calculator Plugin results, you can quickly see a range of relevant properties and arguments for the structure or structures on the canvas as you are creating.
Predictors and Enumerators
ChemAxon’s software offers fast and accurate predictions of basic physicochemical properties such as logP, logD, pKa. Furthermore, ChemAxon’s integrated NMR Predictor can play an important role in structure validation and elucidation of molecules. It now considers novel coupling types and improved accuracy. Multiple stereoisomers and tautomers of each input structure can also be generated according to user-specified limits. Since a significant fraction of drug-like molecules are weak acids or bases with multiple low-energy ionization or tautomeric states, the generation of fast and accurate or most likely structures is useful.
Marvin uses the following to calculate molecular descriptors: topological indices, structural keys, indices, physical properties, topological polar surface area or molecular surface area descriptors with wide applicability to both biological activity and ADME property prediction. Descriptors can also be used for classification, clustering, filtering and predictive model construction.
ChemAxon offers a streamlined interface for interactive molecular mechanics applications such as 3D ligand optimization and conformation generation. Intuitive and fast 3D alignment and Molecular Dynamics control makes it invaluable for both computational and medicinal chemists. Marvin users can calculate partial charge distribution and its derivatives which determine many phyiscochemical properties of a molecule such as reactivity and pharmacophore pattern.
Chemical feature parade
Welcome to the widest support for chemical structure file formats
In addition to all popular chemical file formats, MarvinSketch can open protein, nucleic acid sequence files, Gaussian input and output files, chemical name file formats, JChem Table files. ChemDraw and Symyx Draw file formats (skc, cdx) are also recognized by Marvin. In the IP space Marvin users can also import Markush DARC files and save all features within Marvin’s default (mrv) format for sharing and subsequent editing. Marvin can import and export single and multiple molecules. Structures from image files can be converted in MarvinSketch using the free OSRA application.
MarvinSketch supports 3D editing and cleaning on the canvas. Adjustable 3D transformations and display of degree of rotation with specific axis can easily be performed. Directed merge feature allows you to connect a selected fragment to another fragment according to assigned atom pairs helping draw large molecules or peptides accurately.
Structure and Valence checker
ChemAxon’s Structure Checker technology is used to check and fix erroneous features in chemical structure files when importing files. Structure Checker checks and automatically fixes structures while you draw in Marvin. Structure Checker can automatically run a customisable list of fixers and either warn or correct found errors. In semi-manual mode a separate window opens taking you through a range of possible fixes that can be applied automatically.
Working with abbreviated groups
MarvinSketch provides a range of standard, pre-defined abbreviated groups which can be placed on the drawing cursor just by typing the first characters of their name. On the canvas, lists let you navigate and explore options and users can define, name and store custom abbreviated groups to quickly refine and work more quickly with the types of molecules you are routinely working with.
Markush structure sketching and representation
MarvinSketch allows users to easily sketch Markush structures or import Thomson Reuters Markush DARC file formats. ChemAxon’s new representation follows the IUPAC representation.
Working with built-in and user-defined template libraries
MarvinSketch provides several predefined chemical structure categories within the template library, including amino acids, cycloalkaynes, polycyclics, and many more. For ease of use, the template toolbar can be brought onto the MarvinSketch interface so you can drag and drop structures from the library to the canvas. Users can define their own templates in various ways, including by dragging a structure from the canvas to the templates toolbar.
Search ChemSpider and PubChem databases via MarvinSketch
Several online database searches can be accessed directly from MarvinSketch. Users can execute substructure, similarity or superstructure searches.
Reporting and Publishing
Image generation, display and formatting
MarvinSketch supports various molecule display and formatting options to generate high quality structure images for reporting or publication purposes. Marvin is able to export bitmap image files like JPEG, MS BMP, PNG, PPM and vector graphics files like SVG, PDF and EMF. Through the style tools and included template styles you can quickly reformat your molecules for specific journal styles.
Working with chemical structures in Microsoft Office
Chemical structures can be saved as image files and inserted in Microsoft Office files. Marvin Objects (OLE) are also supported enabling work with chemical structures directly in Microsoft documents and presentations. For more visit: JChem for Office
Clear and customisable interface – See only what you want to see
You can easily personalize the MarvinSketch user interface to better suit your needs or style, even choose to configure layout to resemble other chemical editors, such as ChemDraw or ISISDraw, including their shortcut rules. For example, you can reorganize the menu bar contents and order or create new menu bars. Any changes you make will be stored as your default next time you open MarvinSketch. Scaling molecules is enabled via setting the bond length and size of objects. Furthermore, an extensive and continuously growing template library is helping users in their everyday sketching.
Batch calculations and file format conversion using MolConverter
MolConverter is a command line program in Marvin Beans and JChem that converts between various file types. Operating in batch mode, users can specify various documents, molecule files, graphic and compression/encoding formats. When handling chemical structures, users can specify how to handle chemical features relevant to molecule file formats. Converting structures to CAS numbers in a batch mode has never been easier.