ChemOffice 2001 from Adept Scientific delivers E-Lab Notebooks, Excel and Word add-ins and enhanced versions of component programs including ChemDraw, Chem3D, and ChemFinder
Adept Scientific announces a brand-new version of CambridgeSoft's market-leading 'desktop office' for chemists.
ChemOffice 2001 incorporates the latest versions of ChemDraw, the chemical structure drawing software; the molecular modelling package Chem3D; and the chemical information program ChemFinder.
New electronic laboratory notebooks make it easy for chemists to store and access their work; and tight integration with Microsoft Office allows them to search for chemical structures in both Word and Excel, and to store and sort structures in spreadsheet cells.
Tools for combinatorial chemistry, stereochemistry, structure-activity relationship (SAR) tables, stoichiometric calculations and the automatic generation of structures from chemical names are included, as well as extensive chemical databases and powerful Web search features.
At the core of ChemOffice 2001 is the world's leading chemical structure drawing program, ChemDraw 6.
Released earlier this year, ChemDraw 6 delivers a comprehensive set of tools for drawing and publishing, predicting physical properties, predicting and displaying NMR data, cleaning up structures, querying chemical information databases, and generating chemical structures simply by typing in the compound name.
In its latest ChemOffice 2001 incarnation, ChemDraw 6 has been additionally enhanced with new menu items for calculating the Water/Octanol partition coefficient (CLogP) and Molar Refractivity (CMR). ChemDraw 6 also offers stereochemical display and recognition, supports quadruple bonds and long aliphatic chains, and reads SMIRKS reaction files.
The software is chemically intelligent: it understands valence and bonding, expands and contracts groups and atom labels, and automatically alerts users to potential chemical errors.
A Web plug-in lets chemists formulate queries for searching reaction databases on-line, and publish structures on the Web.
ChemOffice 2001 brings electronic lab notebooks to the chemist's desktop.
The E-Lab Notebook is designed to help organic chemists keep track of lab work in a fully searchable electronic environment.
The principal functions of the notebook are to store collections of organic reactions, to perform related stoichiometric calculations, and to track other related data such as laboratory procedures.
Features include in-place editing of ChemDraw reaction drawings with the ChemDraw ActiveX control, automatic stoichiometry and full integration with Microsoft Office.
For molecular modelling and computational chemistry, there is a brand-new version of Chem3D, which makes it easy to convert ChemDraw or ISIS Draw sketches into 3D models, then use molecular mechanics to find low energy conformations and semi-empirical methods to visualise molecular surface properties. New Chem3D 6 offers many new features including visualisation of Connolly Surfaces, and interfaces to the molecular analysis programs GAMESS and Gaussian.
ChemFinder is the ChemOffice component for creating and searching chemical databases.
New ChemFinder 6 offers fast structure and sub-structure searching, more flexible form design and customisation, and ODBC compliance to assure compatibility with most database formats including Oracle and Microsoft Access.
ChemFinder 6 integrates ChemOffice 2001 with Microsoft Office, providing a comprehensive desktop solution for most of the chemist's day-to-day work. ChemFinder for Excel allows chemists to use their spreadsheet skills to view, sort and manipulate chemical structures, sub-structures and properties within Excel.
It provides the ability to display structures within spreadsheet cells, convert a name to a structure, filter tables of structures and use Excel's search and sort features.
Spreadsheets are a good means of managing combinatorial experiments, and the CombiChem feature lets chemists build combinatorial libraries with embedded ChemDraw structures, derived from all combinations of the reactants used, within an Excel spreadsheet which can then be used to screen candidates, generate files for synthesizers and track plate layouts.
Calculations of physical properties such as molecular weight, Log P, boiling and freezing point are performed within Excel to determine which compounds to synthesize; CombiChem will then configure synthesis plates in which to run the reactions.
In the past, preparation of structure-activity relationship (SAR) tables was a laborious, manual task for chemists.
A new tool called ChemSAR works within Excel to automate and streamline this process, with analysis tools such as multiple regression techniques and rune plots.
ChemFinder for Word is a program for locating and managing chemical information stored in diverse data sources, whether on local media or a global network.
As well as Microsoft Word documents containing embedded ChemDraw structures, chemists can locate structures in databases, SD files, Excel spreadsheets and more.
ChemOffice 2001 ships with its own comprehensive database collection, ChemInfo 6. This extensively updated version includes databases such as ChemACX, the directory of commercially available chemicals with over 200 supplier catalogues and hundreds of thousands of chemical products; and the ChemINDEX collection which now includes the National Cancer Institute database of over 200,000 molecules, with anti-HIV and anti-cancer assay data.
ChemOffice 2001 is available from Adept Scientific in Ultra and Pro versions.
Many of the component programs including ChemDraw 6 and Chem3D 6 are also available separately, and there is a WebServer version of ChemOffice too.
There is a choice of multi-user licences for all versions, and special prices for educational establishments.
