Java based method development

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molecular descriptors

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JAVA BASED METHOD DEVELOPMENT FOR THE CALCULATION OF BASIC MOLECULAR PROPERTIES OF A MOLECULE:

JAVA BASED METHOD DEVELOPMENT FOR THE CALCULATION OF BASIC MOLECULAR PROPERTIES OF A MOLECULE PRESENTED BY: D.TANUJA M.S.(PHARMACOINFORMATICS)

Topics to be covered:- :

Topics to be covered:- A Brief Introduction My Project-overview Methodology -about Marvin Status of the work References Acknowledgment

INTRODUCTION:

INTRODUCTION It’s is a Object Oriented programming language from Sun Microsystems. It is an advanced and advancing language which provides many methods in the form of packages which makes work easier for writing the codes required for Bioinformatics. JAVA programming enables secure and high performance software development on multiple platforms.

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It is a stand alone language that can be used in the development of Bioinformatics software's by using a concept of APPLETS(GUI) ,as well as implement web-based software's e.g.:- APPLETS Applets are the Small Programs that run inside a web page. Applets are used to provide interactive features to web applications that cannot be provided by HTML alone. They can capture mouse input (like rotating 3D object) and also have controls like buttons or check boxes. In response to the user action an applet can change the provided graphic content for visualization . DRAWBACKS: It requires the Java plug-in which may not be available on some less popular Web-browser or operating systems.

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What is the main purpose of the project ????

APPROACH:

APPROACH AFFINITY CDS: **In House Chemical Data Search Database. **It Encloses all the Details of The Projects carried out in the Firm Starting from the Project date ,Project Manager to End of the Shipment Date and its details.

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Calculate

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What do we want to calculate here ?????? We want to calculate the - MOLECULAR PROPERTIES , PHYSICO – CHEMICAL PROPERTIES. My AIM is to Develop the code for the Calculation of MOLECULAR PROPERTIES and to include that part in to AFFINITY CDS database.

Methodology : :

Methodology : 1 st Step: (CORE) …Calculating Basic Molecular Properties like… - Atom Count - Bond Count - Rotatable Bond Count - Ring Count 2 nd Step: (MANTLE) …Embedding Marvin applet in the AFFINITY CDS (JSP).

Continued…….:

Continued……. 3 rd Step : (CRUST) …Attaching The EMBEDDED Marvin Jsp page With the DEVELOPED CORE. …Executing the Calculated result in a Separate page. So, Finally Core + Mantle + Crust = My Project i.e.. ”Java Based Method Development For the Calculation Of Basic Molecular Properties”. .

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What is Marvin Applet???

Marvin Applet:

Marvin Applet Marvin Applet Is an Applet Package For Drawing,Visualising the chemical and sub structures The LIVE MARVIN is embedded In the JSP. It Provides MARVIN SKETCH is a Drawing Tool,,,, It also Provides MARVIN VIEW works as 2D and 3D viewer

Advantages of Marvin Applet:

Advantages of Marvin Applet Marvin Applet Can Read Different Molecule files inserted in the HTML or in the JSP pages . B’coz the Molecules in the Data bases Has No any URL. Signed (trusted) applets enable access to local files, system clipboard and allow printing. Applet API accessible to ***fetch the current structure from the applet and send it to the server for further processing. ***change the structure or display options of the applet without reloading the page.

MarvinSketch APPLET:

MarvinSketch APPLET

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By using the code of the Marvin APPLET, we are developing the code to calculate the properties and include those in the AFFINITY CDS database.

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What is JSP??? The On going Project module utilizes Java Server Pages

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JSP Java Server Pages or JSP for short is Sun's solution for developing dynamic web sites. JSP are the TEXT-based documents that describes how to process a request and construct a response. JSP provide excellent server side scripting support for creating database driven web applications. JSP enable the developers to directly insert java code into Jsp file, this makes the development process very simple and its maintenance also becomes very easy.

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JSP pages are efficient, it loads into the web servers memory  on receiving the request very first time and the subsequent calls are served within a very short period of time. In today's environment most web sites servers dynamic pages based on user request. Database is very convenient way to store the data of users and other things. JDBC provide excellent database connectivity in heterogeneous database environment. Using JSP and JDBC its very easy to develop database driven web application.

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MARVIN APPLET CODE Click on this button

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It provides the URL for execution of JSP page in this way - http://localhost:8080/Tanujaweb/MyApplet.jsp Paste this URL in web browser’s like Internet Explorer then you will find the MARVIN’s applet

PROGRESS Of My Work….:

PROGRESS Of My Work…. The next step is Embedding the MARVIN APPLET in to the AFFINITYCDS . We are in the process of developing the CODES for calculation of Molecular properties and later we need to include these in to the AFFINITYCDS ..

REFERENCES:

REFERENCES www.chemaxon.com/products.html http://www.chemaxon.com/MarvinSketh_View/ http://www.chemaxon.com/MarvinSpace http://www.docstoc.com/docs/16872454/Bioinformatics-in-Pharmaceutical-Industry http://pages.unibas.ch/mdpi/ecsoc-3/e0002/e0002.html

AKNOWLEDGEMENT:

AKNOWLEDGEMENT MR. RANJAN BASU CHIEF TECHNICAL OFFICER TCGLS. JHUMMA MUKHERJEE TECHNICAL ANALYST TCGLS . MR.ARIJIT CHANDA Asst. TECHNICAL ANALYST TCGLS. SOFTWARE DEVELOPMENT TEAM @SILICOGENE,TCGLS .

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T H A N K Y O U 

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