Chia sẽ địa chỉ ADC/chem 3D

What’s New with ACD/ChemSketch Version 10.0 For more than a decade, ACD/Labs has been fully dedicated to building integrated solutions that enable data transfer and connection within chemical organizations. We remain committed to the adoption and creation of the latest technological and industrial advances, empowering our customers’ research and development efforts with the foremost chemical capabilities. Each year, we release newer versions of our software to provide enhanced capabilities and superior integration between existing and new technologies. New capabilities for ACD/ChemSketch 10.0 have resulted from collaboration with our users, as well as feedback from industry experts. We appreciate your input and encourage you to contact us with ideas or suggestions for new features by visiting support.acdlabs.com . In addition, we invite you to join us at one of the seminars we will be holding throughout the year to discuss our products and learn more about the current version. Visit www.acdlabs.com/um/ for a list of upcoming events. Among the key features of ACD/ChemSketch presented below, are: • Ability to work with MDL® SDfiles directly from commercial ACD/ChemSketch • Expanded ACD/Dictionary • Improvements to Structure Representation • Improvements to the InChI™ to Structure conversion What's New with ACD/ChemSketch, version 10.0 2 New Features of ACD/ChemSketch Version 10 1. Ability to work with MDL® SDfiles directly from commercial ACD/ChemSketch 2. Expanded ACD/Dictionary 3. Improvements to Structure Representation • Warning for incorrect or ambiguously defined stereo configuration • Greek symbols for Manual numbering • New bond type—semi-bold double bond 4. Improvements to the InChI to Structure conversion: support of fixed hydrogen and isotopic layers 5. PubChem and eMolecules Web Search Add-ons 6. Element images in the Periodic Table 7. RSS Feed in ACD/ChemSketch 8. Collapsed Open/Import and Save as/Export file formats 9. PDA compatibility is no longer available Ability to Work with MDL® SDfiles Directly from Commercial ACD/ChemSketch Commercial version of ACD/ChemSketch 10.0 now enables users to work with SDfiles via a new module, SDF Viewer. This new module is a restricted version of ACD/Labs' databasing software product, ACD/ChemFolder, designed to work exclusively with SDfiles. This new functionality allows you to: • Navigate SDfile records • Copy to ChemSketch, or print records directly from the Viewer window • Search by structure, substructure, and user data • Create and manage lists • Display data in a variety of view modes • Export records to a new SDfile To access the new module for SDfile viewing, choose ACD/Labs from the top navigation menu, and then choose SDF Viewer. If you are using the commercial version of ChemSketch, only a restricted version of ChemFolder (SDfile viewing module) will be available to you. If your commercial installation includes the fully functioning ChemFolder, this command will open up the full software package that now can work with ChemFolder (.CFD) database files and SDfiles. What's New with ACD/ChemSketch, version 10.0 3 Working with SDfiles using the SDF Viewer module based on the restricted version of ChemFolder structure-enabled databasing software. What's New with ACD/ChemSketch, version 10.0 4 Expanded ACD/Dictionary ACD/Dictionary, included with each copy of ACD/ChemSketch, has been expanded by about 15,000 trivial and systematic chemical names, abbreviations, drug codes, and registry numbers, as compared to version 9.0. This constitutes a 10% increase in the size of the Dictionary. The majority of the new names and structures are natural products and biochemical compounds reported in the literature. ACD/Dictionary 10.0 contains over 29,000 structures and 156,000 associated chemical names and synonyms, with the corresponding molecular structures of the most frequently used chemicals and biomolecules classified by more than 200 therapeutic categories. Improvements to Structure Representation Warning for Incorrect or Ambiguously Defined Stereo Configuration New Stereo Options dialog box allows you to set options for generating stereodescriptors and request a special warning if the stereo configuration is defined incorrectly or ambiguously. Since proper drawing of the chemical structures is essential for structure representation and data calculation, this new option will help control the quality of chemical structure diagrams and minimize the mistakes. To access this dialog box, use Tools/Generate/Stereo Descriptors Options. S N S NH CH 3 O OH CH 3 H OH R * ? S S N S NH CH 3 O OH CH 3 H OH Generate descriptors What's New with ACD/ChemSketch, version 10.0 5 Greek Symbols for Manual Numbering This new option adds the possibility to use Greek letters when using the Manual Numbering tool. 1 2 6 3 5 4 δ γ β α CH 3 CH 3 O OH New Bond Type—Semi-bold Double Bond The new bond type, semi-bold double bond, further expands the drawing possibilities of ChemSketch, allowing you to designate 3D structural features of chemical structures. Such a bond type is often used to designate conformations, and the configuration of substituted biphenyl compounds and 3D presentations of organometallic structures with alkene and arene ligands. O 2 N O 2 N COOH COOH Fe(CO) 3 L L Collapsed Open/Import and Save as/Export Commands To improve the ease of use of ACD/ChemSketch, we have combined the following command options: • Open and Import • Save as and Export Now supported by ACD/ChemSketch, external file formats can be opened not only by using the Import command, but also via the Open command. Both options provide access to the complete list of supported file formats. In a similar manner, you can use the Save as and Export commands to save your file in a number of supported file formats (see images below). What's New with ACD/ChemSketch, version 10.0 6 As a result, files in various formats (for example, molfiles) can be opened and edited directly in ACD/ChemSketch. In this case, the external file format retains its file name extension and, after editing, can be saved What's New with ACD/ChemSketch, version 10.0 7 either in the original (.MOL) format or converted to ChemSketch (.SK2) format. If the changes are not supported by the original format, a warning will appear. Improvements to the InChI to Structure Conversion: Support of Fixed Hydrogen and Isotopic Layers The IUPAC International Chemical Identifier (InChI) can be generated or converted into chemical structures using ACD/ChemSketch. In this version of the software, we have improved the procedures for structure generation from InChI codes, that take into account fixed hydrogens and isotopic level for a strict representation of encoded chemical structures. N N H OOH InChI=1/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)/f/h6,8H N N H OOH NH N H OO Version 10.0 Version 9.0 O 18 CH 3 D CH 3 Version 10.0 Version 9.0 No structure InChI=1/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/i3D,6+2 O 18 CH 3 D CH 3 What's New with ACD/ChemSketch, version 10.0 8 PubChem and eMolecules (Chmoogle) Web Search Add-on ACD/ChemSketch users can conduct a direct search for the drawn structure in the PubChem and eMolecules (formerly Chmoogle) Web databases of chemical information. Users can search the Web by exact chemical structure or substructure. What's New with ACD/ChemSketch, version 10.0 9 Element Images in the Periodic Table The Periodic Table of Elements now includes an option to show images of all stable chemical elements for educational purposes. Courtesy of www.element-collection.com , we have added an image for some of the chemical elements, to give teachers and students an option to see how an actual element looks in real life. Click the camera icon to view the picture. What's New with ACD/ChemSketch, version 10.0 10 RSS Feed in ChemSketch Readers of RSS newsfeeds can set up their ACD/ChemSketch interface to receive announcements on the dedicated bottom toolbar. You can now be up-to-date on the latest news, chemical information updates, or ACD/Labs and ACD/ChemSketch news. The option can be switched on and off via the Options/Show RSS command. You can add newsfeeds and set your desired options in the RSS Channels dialog box, accessed through the bottom navigation pane (“Setup RSS”). . to designate 3D structural features of chemical structures. Such a bond type is often used to designate conformations, and the configuration of substituted biphenyl compounds and 3D presentations. O 18 CH 3 D CH 3 Version 10.0 Version 9.0 No structure InChI=1/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/i3D,6+2 O 18 CH 3 D CH 3 What's New with ACD/ChemSketch, version 10.0 8 PubChem and