ChemAxon for Developers

Ferenc Csizmadia

2008 November – Last updated: 2010 April

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, ...

Java API

• Direct manipulation of structures

• Format conversions, name<=>structure, image generation

• Structure searching with/without DB access

• Standardization of structures

• Property calculations

• Reaction modelling (enumeration)

• Clustering

• Sketcher, 2D/3D viewers (Marvin family)

• EtcJChem API

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

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

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, name<=>structure, image generation– Reaction and Markush based structure enumeration– Markush libraries in structure tables (coming soon)

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

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

Instant JChem for Developers

• Sharable forms, queries, lists

• URL-s to sharable items - Demos

• Instant JChem API

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)

Thank you for your attention!