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Physical Chemistry

Digital Briefs

New Software and Websites for the Chemical Enterprise

by Janet S. Dodd
March 6, 2006 | APPEARED IN VOLUME 84, ISSUE 10

Software

ChemDraw 10.0 has a number of new features. Stoichiometry Grid automatically tracks and updates stoichiometry data for any user-defined chemical reaction. Graphic Display & Image adds greater detail to on-screen drawings and saved image files. Struct<=>Name produces names for many types of compounds, including charged compounds and salts, highly symmetric structures, and inorganic and organometallic compounds. ChemNMR provides proton NMR spectra that have accurate chemical shifts and splitting patterns. A new Arrows Tool controls every aspect of arrows drawn, including arc, length, head style, dipole, and "no-go." ActiveX Edit is a separate ChemDraw window in which to edit structures with more space when using the ActiveX control. The software is available for Windows. CambridgeSoft, www.cambridgesoft.com

Open Babel 2.0 is a new release of the open-source, cross-platform program that allows users to interconvert between many file formats that are common in molecular modeling, computational chemistry, and related areas. This version supports more than 60 formats, including Sybyl, MDL Molfile, SMILES, CML, PDB, InChI, and Gaussian. Batch conversion allows users to convert between different formats across several hundred files at once, rather than one by one. The program also includes splitting and merging for times when it is handy to have multiple molecules in one file, for example, for viewing related combinatorial results on screen, and when it is helpful to have one molecule per file, for example, for programs like Gaussian. Custom development is supported. Open Babel is available for Windows, Macintosh, and Linux. openbabel.sourceforge.net

Viewer Pro 6.0 is Windows-integrated 3-D molecular visualization, computation, and chemical communication software. Users can design compounds, analyze surface potentials resulting from electrostatic forces, identify key hydrogen-bond interactions responsible for ensuring affinity, view docking results, build pharmacophores, and analyze structural models. Researchers can share molecular information in a clear and consistent way by exchanging chemical files or by including dynamic chemical structures in Word documents, spreadsheets, or presentations. The software provides automated methods for molecular overlay, optimization using Dreiding force fields, conformer generation techniques, and property calculation. Accelrys, www.accelrys.com

Thomson Pharma provides scientific researchers and other professionals with pharmaceutical information. The core content areas include drug information, intellectual property data, literature and news, company data, chemical information, sequence data, and drug target information. The software is enhanced with value-added content resources and powerful search tools. Thomson Pharma provides content derived from well-known legacy products such as Investigational Drugs Database, Derwent World Patents Index, Delphion, Web of Science, and Drugdex. Many of the new functionalities and reports were developed in direct response to customer comments. Thomson, www.thomsonpharma.com.

STN AnaVist Version 1.1 integrates several modes of visualization and reveals trends and patterns in research activity represented in database search results. The software analyzes search results from multiple sources, including the multidisciplinary CAplus database and U.S. full-text patent databases. AnaVist offers the unique ability to uncover relationships among nine different fields, including companies, inventors, years, and concepts extracted from text. This version features the ability to share visualization results with others in an organization through new login IDs for Shared Projects. The software is compatible with Windows. Chemical Abstracts Service, www.cas.org

Online

Chmoogle is a free chemistry search engine that enables researchers to determine if a molecule of interest is novel, already known, or even commercially available. Users can draw the structure or type the chemical name and search. Chmoogle quickly searches more than 6 million structures from sources including researchers, most vendor catalogs, and public databases like Pubchem. Information presented includes the generic, chemical, and trade names; structure; SMILES format; CAS Registry Number; and suppliers. eMolecules, www.chmoogle.com

InChI.info is a website dedicated to the International Chemical Identifier (InChI). InChI was developed by the International Union of Pure & Applied Chemistry and the National Institute of Standards & Technology and is the newest way of describing chemical structures in text. The website provides information about this chemical identifier, links to various InChI-enabled software, and online tools for conversion from and to InChI. www.inchi.info

For Handheld Devices

Report CE 5.0 is a report-writing, printing, and graphing tool for pocket PCs. It works with a variety of popular database formats, including Visual CE, Microsoft Pocket Access, and SQL Server CE. The latest edition of Report CE provides support for graphing, including line graphs, bar graphs, and pie charts; grouping and subtotals; international number and currency; and a run-time wizard for automatic creation of distribution files. Syware, www.syware.com

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