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,ChiralCenterCount,RingCount…
• logP,logD, pKa, PSA, H-bond donor/acceptors
• Bioavailability, GhoseFilter,LeadLikeness,Lipinski 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 & linkswww.chemaxon.com/products.html
• Forumwww.chemaxon.com/forum
• Presentations and posterswww.chemaxon.com/conf
• Download
www.chemaxon.com/download.html
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