Developing chemical information systems : an object-oriented by Fan Li

By Fan Li

Improve and deal with chemical info systems

this article presents a complete evaluation of studying chemical difficulties utilizing computer-aided tools for either newbies and complicated computing device scientists and chemists. as well as functional how-to info and step by step descriptions, this source comprises case reports from Merck & Co., Inc., to additional reduction your understanding.

This advisor covers a variety of cheminformatics subject matters, including:
* software program improvement principles
* Object-oriented approach
* development and buying
* Agile and Iterative improvement Process
* UML Modeling
* Deployment and software program Architecture
* Presentation, company, and information endurance Layer
* generating an entity dictionary
* Chemistry Intelligence API
* Plug and play--integrating with third-party tools

Written through a former lead architect at the layout of stated platforms at Merck & Co., Inc., this article not just lays out info, but additionally stocks the author's studies and recommendation on cheminformatics.

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Please note the iterator() method in Java Collection Framework creates a new iterator object every time it is called and therefore is an expensive operation and should be used with discretion. Note: Whether the member variable compoundList of CompoundLibrary should be declared as an interface—List or a concrete type—ArrayList should be determined on a case-by-case basis. If the concrete class has methods that are not defined in the interface or the abstract class, you are better off defining the variable as the concrete type.

If a Web-based thin client is used, there is no client deployment needed. The updated system is deployed to the middleware only, and the clients can access it easily with a URL from a Web browser. These advantages are not free. Three-tiered architecture has many challenges: • The three-tiered architecture is much more complex than a client–server architecture. • The infrastructure and development cost of three-tiered architecture is higher than client–server. • Because the middle tier handles concurrent requests from many user sessions, architects and developers are forced to consider threading issues that are considered difficult for many junior developers.

The algorithm of the molweight and molformula calculations depends on the actual format. The Molstructure class does not know how to calculate them because it does not know the format until runtime. Hence, these two methods are declared as abstract. One can argue that you can implement getMolweight and getMolformula according to the format member variable that is specified when the constructor is called using the if-else conditions. 3. qxd 10/12/2006 7:47 PM Page 19 CODE REUSE THROUGH INHERITANCE 19 //...

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