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JChem Web Services Server. Technical Product Presentation. Jonathan Lee. Solutions for Cheminformatics. Interface to JChem Suite of Tools. JChem Web Services Extends access to the JChem suite of tools Works over the Internet or an internal network. Used by your applications.

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Presentation Transcript
JChem Web Services Server

Technical Product Presentation

Jonathan Lee

Solutions for Cheminformatics

interface to jchem suite of tools
Interface to JChem Suite of Tools

JChem Web Services

Extends access to the JChem suite of tools

Works over the Internet or an internal network.

Used by your applications

Your Application

Introduction to Web Services
  • Interoperability
  • Allows applications to communicate independent of:
    • Platform
    • Programming language

Your Applications

Army of One or Architected Team
  • A single service can power a simple application.
  • Services are the building blocks
    • Work with other Web services or desktop applications
    • Part of a Service-Oriented Architecture
standards and languages
Standards and Languages

WS-I, SOAP, and WSDL standards

Reusable and accessible to other services

Automated client-side code generation

  • Supports
  • Web Languages: AJAX/JavaScript, Perl, Python, Ruby, PHP, …
  • App languages: Java, C#, …
  • Growing list of JChem Modules (Searching, Standardization, Chemical Terms, Molecule Conversion…)
unlocking the scripting menagerie
Unlocking the Scripting Menagerie

loc = ChemicalTermsWS_client.ChemicalTermsWSLocator()

evaluator = loc.getChemicalTermsWSHttpSoap11Endpoint()

req = ChemicalTermsWS_client.evaluateReturnNumRequest()

req.Target = ‘CC=CC’

req.Expression = ‘logp’

resp = evaluator.evaluateReturnNum(req)

var xhr = new XMLHttpRequest();, url, async);

xhr.setRequestHeader('Content-Type', 'text/xml; charset=utf-8');

xhr.send(createEvaluateReturnNumRequest(“CC=CC”, “logp”);

      • CC=CC
      • logp
jchem ws server architecture
JChem WS Server Architecture
  • Apache Open Source Components
      • Axis2 Web Service Engine and Tomcat Web Container
  • OS List
  • Windows
  • Unix
  • Linux (SUSE, Red Hat, Ubuntu, Gentoo)
  • Mac OS X
current services
Current Services

Database Related Services

JChem Search Service

Relational Table Service

Data Manipulation Service

Connection Service

Molecular Conversion Service

Standardization Service

Chemical Terms Evaluation Service

Reactor Service

future services
Future Services

SQL Execution Service

Molecular Search Service

Markush/R Group Decomposition Service

Database Table Management

Expanded Batch Processing

ajax demo of jchem web services
AJAX Demo of JChem Web Services

JChemSearch Web Service -

find out more about jchem web services
Find out more about JChem Web Services
  • Product descriptions & links jchem-web-services/

  • Forum forum93.html

  • Presentations and posters scientific-presentations/

  • Download jchem-web-services/