MDL Cheshire

Since each organization has unique business rules, it is highly desirable that the chemistry intelligence software is flexible to allow customized implementations of chemistry rules handling. MDL Cheshire does a pretty good job from that perspective. 

Structure quality checking Make sure the entered structure is compliant with a set of business conventions from your organization such as stereo chemistry and sprout hydrogen. These conventions can be coded in commercially available chemistry intelligent software such as MDL Cheshire and Accelrys Accord. 

Commercial software vendors provide tools that can codify these chemistry rules. MDL Cheshire, CambridgeSoft ChemOffice, and Accerlys Accord Structure Checker are three examples. The recommendation is to leverage these tools. However, you do not want to be locked into these tools (although that is what the vendors would prefer). What you want is a design that allows you to easily unplug one tool and plug in another when necessary. 

Once the interface is defined, the vendor-specific adapters can be implemented. Assume we use MDL Cheshire as the chemistry intelligence engine we need a CheshireMolstructurelnspectorlmpl class. By the same token, you can also create an AccordMolstructurelnspectorlmpl class. 

Both CheshireJNI and CheshireUtil are classes in MDL s Cheshire JNI library. One goal of the CheshireManager is to hide this complexity so that the clients only interact with one Facade object—CheshireManager. 

---