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Nov 2008

Scientific & technical presentation JChem for Excel. Nov 2008. Introduction. Microsoft Excel integrated solution for Marvin and JChem functionality Use Excel’s powerful features: Functions, Sorting, Filtering, Charts… Implemented in C# .NET, and Visual Studio

phillip-gilliam
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Nov 2008

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  1. Scientific & technical presentation JChem for Excel Nov 2008

  2. Introduction • Microsoft Excel integrated solution for Marvin and JChem functionality • Use Excel’s 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,SMILES, 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 Lipinski’s Rule of 5 (3 of 4): (JCMass(A2) <= 500) +(JClogP(A2) <= 5)+(JCDonorCount(A2) <= 5) + (JCAcceptorCount(A2) <= 10)>=3

  10. Chemical Excel functions – Example 1 Property calculations for caffeine

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

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

  13. Visit othertechnical presentations MarvinSketch/Viewhttp://www.chemaxon.com/MarvinSketch_View.ppt MarvinSpacehttp://www.chemaxon.com/MarvinSpace.ppt Calculator Pluginshttp://www.chemaxon.com/Calculator_Plugins.ppt JChem Basehttp://www.chemaxon.com/JChem_Base.ppt JChem Cartridgehttp://www.chemaxon.com/JChem_Cartridge.ppt Standardizerhttp://www.chemaxon.com/Standardizer.ppt Screenhttp://www.chemaxon.com/Screen.ppt JKlustorhttp://www.chemaxon.com/JKlustor.ppt Fragmenterhttp://www.chemaxon.com/Fragmenter.ppt Reactor http://www.chemaxon.com/Reactor.ppt

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