ChemAxon for Developers

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ChemAxon for Developers
Ferenc Csizmadia
2008 November Last updated 2010 April
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API and Compatibility

• Java API (Marvin GUI included)
• Marvin Applets for web applications
• Native .NET solution (Marvin GUI included)
• API from SQL JChem Cartridge for Oracle
• SOAP interface (Python, C, .NET, ... over SOAP)
• AJAX interface (Marvin GUI included)
• Instant JChem highly configurable Java API
• Sharepoint integration under development
• Integration Pipeline Pilot, KNIME, Spotfire, ...

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Java API

• Direct manipulation of structures
• Format conversions, nameltgtstructure, image
  generation
• Structure searching with/without DB access
• Standardization of structures
• Property calculations
• Reaction modelling (enumeration)
• Clustering
• Sketcher, 2D/3D viewers (Marvin family)
• Etc
• JChem API

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Marvin Applets for Web Applications

• All relevant browsers (IE, FF, Safari, ...)
• Manipulation from HTML page (from JavaScript)
• Catching drawing events in JavaScript
• Can be used from .NET applications using the web
  browser control
• Marvin demo
• MarvinSketch Applet Examples
• MarvinView Applet Examples
• MarvinSpace Applet Examples

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Native .NET Solution

• Translating the non-GUI elements to Java binary
  to .NET binary (using IKVM)
• Building a thin .NET GUI for Marvin and other
  tools over the core.
• Advantages
• Pure .NET solution, Java is not needed to be
  installed
• No license issue
• No performance overhead of proxying

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JChem Cartridge for Oracle

• API from Oracle SQL
• All features needed for structure handling and
  searching
• Fast searching, insertion, and indexing
• Special features
• Standardization of structures is tied with
  structure tables
• Property calculations
• Format conversions, nameltgtstructure, image
  generation
• Reaction and Markush based structure enumeration
• Markush libraries in structure tables (coming
  soon)

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SOAP Interface

• Web services interface to most functionalities
• Bridges to Python, C, Perl, .NET, Java using WSDL
• Enables both remote and local access to ChemAxon
  functionalities

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AJAX GUI

• AJAX components for web applications
• Customization using CSS and XSL
• Accesses SOAP interface
• Structure searching, database handling example
• Fast and rich GUI
• Floating windows
• Scrolling through large database without paging
• Marvin Applets are integrated

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Instant JChem for Developers

• Sharable forms, queries, lists
• URL-s to sharable items - Demos
• Instant JChem API

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Integrations

• Several software vendors integrated ChemAxon
  components
• Pipeline Pilot
• KNIME (by Infocom)
• Spotfire
• Aureus
• Integrity (Thomson)
• Others (Agilent, Tripos, Symyx, Deltasoft, GVK,
  Wiley, Genedata, Contur, Inforsense, Kinematik,
  Houghton Mifflin, Kelaroo, Patcore, Cengage,
  Prentice Hall, Crossfire Beilstein, etc)

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• Thank you for your attention!