Transcript - ChemAxon
JChem for Excel Tamas Pelcz Solutions for Cheminformatics What is new since last year? Changed the way structures are handled • Major improvements in performance • Handle any number of structures • Structures move and resize (changing their aspect) with cells • Structure delete undo • Unique feature: Structure edit undo Features • Easy handling of structures inside Excel • Import from Databases • Import from, and export to files • Structure Filtering • R-Group Decomposition • Custom chemical Excel functions Structure Handling “Live” structures in Excel • Add, edit on double click with • Marvin Applet or Marvin Beans Excel operations • Cut, copy paste between worksheets • Move, resize • Undo, redo • Filter structures • Hide structures Import from Database - Sources Manage connections for all data sources in a single place. New: MySQL support • JChem Cartridge Databases • Search runs on the server • JChem Base Databases • Search runs locally • Oracle, MySQL Import from Database - Query Search for structures using all JChem’s query features. New: Selectable search method, target column • Easy to use control for specifying search options • Chemical Terms filter expressions for queries • Optional substructure hit coloring • Additional SQL filters Import from Files - Export to Files Import from popular file formats: SDF, RDF, SMILES,MRV and list of IUPAC names New: Pick structure column to export • Wizards guide you through the import and export processes • Pick the properties to import or export R-Group Decomposition Find a central structure - scaffold - and identify its ligands at certain attachment positions. New: Coloring • Run decomposition on Files and worksheets • List all possible decompositions • Query modifications • Various attachment symbols Custom chemical Excel functions • Values are calculated from: – SMILES, IUPAC Name strings – Structure cell – structures resulting from imports, edit, or other function • Function results are automatically updated when structures edited or added • Multi thread calculation in Excel 2007 Custom chemical Excel functions Most Chemical Terms functions and Marvin calculations are implemented as Excel functions • Composition,Mass, MolFormula… • AtomCount,BondCount,ChiralC enterCount,RingCount… • logP,logD, pKa, PSA, H-bond donor/acceptors • Bioavailability, GhoseFilter,LeadLikeness,Lipin ski rule of 5… • SubstructureMatch, Dissimilarity • IUPAC Name Future Developments • Improve copy-paste from to external applications • Structure display settings • Improve import append mode with column mapping • Preview data in grid, before placing in Excel • Load and save queries • Hierarchical AND / OR criterias • Relational data handling, with outlines, task panes. • Web Services: JChem, PubChem, ChemSpider • Form (template) based display in Excel • Reactor, Standardizer.. Find out more • Product descriptions & links www.chemaxon.com/products.html • Forum www.chemaxon.com/forum • Presentations and posters www.chemaxon.com/conf • Download www.chemaxon.com/download.html