Chemistry Intelligence

Die Natur der Chemie, FUTURE (Hoechst Magazin), August 1996 Vision of large-scale production in shoebox-sized plants nature and plant ceUs as model for micro reactors sustainable development central role of catalysis general advantages of micro flow use of clean raw materials minimization of waste the next step in the sequence acetylene-to-efhylene chemistry ethane chemistry renewable resources combinatorial chemistry intelligent and creative solutions [229]. 

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 representation and chemistry intelligence engine As described, commercial tools are available and there is no need to reinvent the wheel. Plus, developing these tools requires significant domain expertise and resources. However, influencing the tool vendors to continually improve their products is a good idea. 

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. 

Application Controller The central controller of the system workflow. Chemistry Intelligence Objects that implement chemistry business rules and salt handling logic. 

The structure is not compliant with chemical conventions, but the chemistry intelligence logic can automatically correct them and the compound transitions to the Corrected State. 

If the structure is automatically corrected by the chemistry intelligence logic, the compound moves into the Corrected State. At this point, the... 

Figure 12.20 is the sequence diagram of the chemistry intelligence transaction. 

One critical task of any compound registration system is to make sure molecular structures are compliant with chemistry conventions. This ensures consistent representations of molecular structures in the database so that structure searches can find, and only find, the right compounds. Although different organizations may have slightly different conventions, the following ones are some of the most common that the Chemistry Intelligence API takes care of. 

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. 

Figure 14.3 is a sequence diagram that illustrates how the CRS Cheshire Chemistry Intelligence Framework works. 

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