|
|
|
|
|
MDL® Discovery Experiment Management
MDL® Discovery Predictive Science
MDL® Chemistry Rules Interface (formerly Cheshire for ISIS)
MDL Chemistry Rules Interface is a chemical scripting language and an interactive prototyping environment for building, validating, and using "rules" that analyze and interpret chemistry. Using familiar programming constructs such as objects, methods, and properties, you can define cheminformatic business rules (functions and scripts) that can be called by different applications to perform particular operations, such as chemical convention checks, chemical structure validation, and physico-chemical property calculations.Latest version: 2.0
Highlights:
Compliant with MDL's structure representation and searching conventions: No need to write custom code to emulate MDL's conventions; they are already a fundamental part of Chemistry Rules Interface.
The molfile standard: It loads and unloads MDL standard molfiles simplifying application development.
Java Native Interface: The Java Native Interface allows the development and deployment of scripts in a stand-alone environment.
Manage the deployment of scripts: Use the Cheminformations Business Rules Manager (CBRM), an Oracle application, to store and manage the deployment of Chemistry Rules Interface scripts.
Rgroups and Sgroups: Manage structures that contain Rgroups and Data Sgroups.
Structure Abbreviations: Apply business rules that validate or create structure abbreviations, or convert them to the fully expanded form.
Chemical Structure Business Rules: Automatically check structures for consistency with corporate standards and correct them.
JavaScript-like scripting: Chemistry Rules Interface lets you create chemically intelligent scripts for analyzing and manipulating chemical structures.
Develop abstract rules: High-level functions can operate on entire collections of atoms and bonds as well as individual atoms and bonds, allowing you to define chemical environments such as ring clusters, polarity, and aromaticity.
Execute and debug scripts: The Chemistry Rules Interface Studio provides an interactive console for prototyping and testing scripts.
Portable application development: With Chemistry Rules Interface, you can build scripts to scan databases, filter libraries, calculate chemical properties, and more. Sample scripts included with the software start you on the right track.Last Updated 24-Apr-2002
About MDL | Support | Newsmagazine | Products | Services | Jobs Terms of Use © Copyright 2002 MDL Information Systems, Inc. All rights reserved.
Please send comments or questions about this site to webmaster@mdl.com.
