Nov 2008 Scientific & technical presentation JChem for Excel.
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Transcript of Nov 2008 Scientific & technical presentation JChem for Excel.
Nov 2008
Scientific & technical presentation
JChem for Excel
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
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,SMILE
S, 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
logD vs. pH calculated and displayed
in a chart from a SMILES input
MolFormula,
Composition, IUPAC
Name calculated
from
CD_STRUCTURE
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