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Integrating JChem with Excel: Enhancing Chemical Data Management (Nov 2008)

Discover how to leverage Microsoft Excel as an integrated solution for ChemAxon's JChem functionality in this comprehensive presentation. Learn to utilize Excel's powerful features such as functions, sorting, filtering, and charting while managing chemical data effectively. The presentation demonstrates connection management with various databases (e.g., Oracle, MSSQL) for seamless import/export tasks. Explore advanced capabilities including R-group decomposition, structure editing, and searching, all within a user-friendly Excel interface. The deployment process is streamlined with MSI installation and Active Directory support.

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Integrating JChem with Excel: Enhancing Chemical Data Management (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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