Introduction to the JChem Web Services Server

Version 5.9.4

Contents

Short Description

JChem Web Services provides a web interface that extends access to the JChem suite of tools over the Internet or an internal network. This interface makes it easy to integrate chemistry tools into your own web applications. The JChem Web Services Server can be setup on any server environment that runs Java.

While the JChem suite was developed in Java, JChem Web Services makes the suite available to the many web programming languages in use today, such as Perl, Python, and JavaScript.

The distribution contains a few examples:

  • A feature-rich AJAX application utilizing JChemBase Database technology
  • Python command line scripts for the Chemical Terms Evaluator, Molecular Conversion, and Reactor
  • A C# molecule conversion example
  • A C++ molecule conversion example
  • JavaScript samples for setting up and querying relational database tables and molecule image generation
  • A php example for molecule image generation

Services of the JChem Web Services Server

JChem Web Services Server Distribution contains interfaces to the following services:
Service Name Service Tool Service Description
JChemSearch Jcsearch an interface to the JChem database search engine. JChem Base technology includes a number of search types (Substructure, Similarity, Duplicate, etc.) and a large number of query features (Atom lists, Bond Types, Combinatorial Markush, etc.).
RelAdmin
RelSearch		 Discovery Informatics Framework an interface to the DIF database abstraction layer which makes it possible to logically combine related tables together and run simple or structure searches on these tables.
MolSearch Molsearch interface for atom-by-atom search.
MolConvert Molecular Converter an interface for converting between various chemical file types.
Standardizer Standardizer an interface for transforming chemical structures through standardizing actions based on a configuration. It is useful for the canonicalization of molecules from different formats into a standard representation.
ChemicalTerms Chemical Terms Evaluator an interface for evaluating chemistry expressions and conditions on molecules. This is integrated with Calculator plugins.
Reactor Reactor an interface for transforming starting compounds to products using a given chemical reaction
Connection N/A an interface for connecting to a JChem Database and managing the connections.
Data Manipulation Jcman an interface for adding, editing, and deleting rows in structure tables
Data Definition Jcman an interface for managing structure tables and custom fields in a JChem database

Documentation

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