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Nov 2008 Scientific & technical presentation JChem for Excel.

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Presentation on theme: "Nov 2008 Scientific & technical presentation JChem for Excel."— Presentation transcript:

1 Nov 2008 Scientific & technical presentation JChem for Excel

2 Introduction Microsoft Excel integrated solution for Marvin and JChem functionality Use Excels powerful features: Functions, Sorting, Filtering, Charts… Implemented in C#.NET, and Visual Studio –Proof that ChemAxon APIs can be used in a Java- less.NET environment Easy to install and deploy UNDER RAPID DEVELOPMENT

3 Features Import from Databases using custom filters Import from, and export to files. Searching and R-Group Decomposition Adding, editing structures Chemical functions among Excel functions

4 Import from Database – Manage Connections JChem Cartridge Databases Structure search runs on the server JChem Base Databases –Structure search runs locally –Databases supported Oracle Coming: MSSQL, Access, MySQL,... Connection settings are saved

5 Import from Database - Query Common interface for client-side or server-side structure searching Easy to use control for specifying search options Chemical Terms filter expressions for queries Optional substructure hit coloring and alignment Additional SQL filters

6 Structure file import and export Most file formats supported by Marvin could be exported and imported –MRV,SDF,RDF,SMIL ES, IUPAC name,… Wizards guide you through the import and export processes

7 Import - Results SDF import results Database import results with hit coloring

8 Chemical Excel Functions Run Decomposition on – JChem Database – Files – Excel Worksheet

9 Chemical Excel Functions Values are calculated from: –SMILES, SMARTS, IUPAC Name strings –Structure cells – structures resulting from imports, edit, or other functions –Marvin OLE Object (future) Function results are automatically updated when structures edited or added Example Excel expression for Lipinskis Rule of 5 (3 of 4): (JCMass(A2) =3

10 Chemical Excel functions – Example 1 Property calculations for caffeine

11 Chemical Excel functions – Example 2 logD vs. pH calculated and displayed in a chart from a SMILES input MolFormula, Composition, IUPAC Name calculated from CD_STRUCTURE

12 Deployment MSI Installer –No configuration needed –Automatic deployment and updates through Active Directory

13 Visit other technical presentations MarvinSketch/View MarvinSpace Calculator Plugins JChem Base JChem Cartridge Standardizer Screen JKlustor Fragmenter Reactor

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