Transcript - ChemAxon
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 – Proof that ChemAxon APIs can be used in a Javaless .NET environment • Easy to install and deploy • UNDER RAPID DEVELOPMENT 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 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 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 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 Import - Results SDF import results Database import results with hit coloring Chemical Excel Functions • Run Decomposition on – JChem Database – Files – Excel Worksheet 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 Chemical Excel functions – Example 1 Property calculations for caffeine 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 Deployment • MSI Installer – No configuration needed – Automatic deployment and updates through Active Directory Visit other technical presentations MarvinSketch/View http://www.chemaxon.com/MarvinSketch_View.ppt MarvinSpace http://www.chemaxon.com/MarvinSpace.ppt Calculator Plugins http://www.chemaxon.com/Calculator_Plugins.ppt JChem Base http://www.chemaxon.com/JChem_Base.ppt JChem Cartridge http://www.chemaxon.com/JChem_Cartridge.ppt Standardizer http://www.chemaxon.com/Standardizer.ppt Screen http://www.chemaxon.com/Screen.ppt JKlustor http://www.chemaxon.com/JKlustor.ppt Fragmenter http://www.chemaxon.com/Fragmenter.ppt Reactor http://www.chemaxon.com/Reactor.ppt