ACD/ChemSketch
What's New
The key features of ACD/ChemSketch version 10 are:
Ability to work with MDL® SDfiles directly from commercial ACD/ChemSketch
New module, SDF Viewer, a restricted version of ACD/Labs' databasing software product, ACD/ChemFolder, is 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
Expanded ACD/Dictionary
This module, included with each copy of commercial 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.
Improvements to Structure Representation
- Warning for incorrect or ambiguously defined stereo configuration
- Greek symbols for Manual numbering
- New bond type—semi-bold double bond
Improvements to the InChI to Structure conversion: support of fixed hydrogen and isotopic layers
Augmented "Clean" option
PubChem and eMolecules Web Search Add-ons
Element images in the Periodic Table
RSS Feed in ACD/ChemSketch
Collapsed Open/Import and Save as/Export file formats
PDA compatibility is no longer available
Among the key features of ACD/ChemSketch presented below, are:
- Support of InChI Identifier.
- Advancements in Markush structure representation.
- Increased size of ACD/Dictionary.
- Ability to create animated graphical images from ACD/3D Viewer.
Support of InChI Identifier:
For version 9.0 of ACD/ChemSketch, we have implemented the InChI Protocol and added a unique "reverse" service that helps recreate chemical structures from InChI labels. We believe that this initiative will have a significant fast-forward effect on modern chemical information retrieval, cheminformatics, and data mining.
Advancements in Markush Structure Representation:
In the generic (Markush) structure representation, users can now attach mass instead of a substituent or fragment to avoid any possible misrepresentation of a structure that is currently under analysis. Markush structure representation is a valuable way of presenting a chemical structure to indicate the structural ambiguity that is yet to be confirmed, or highlight a possibility of multiple isomers.
To this end, ACD/ChemSketch version 9.0 now allows users to indicate a mass value of the ambiguous fragment, instead of the structural fragment itself. This new feature is useful when drawing structures that are currently being analyzed or elucidated, to illustrate that the substituent is yet unknown but the molecular or fragment mass information is available. The mass can also denote a fragment that is absent (subtracted) from a molecule.
The example below demonstrates how the Markush structure may correspond to the removal of an oxygen atom from the nitroso group OR monodemethylation:
Both structures on the right side have a formula weight of 14 units less than the initial N,N-dimethyl-4-nitrosoaniline, and therefore match with the Markush representation on the left.
Further improvements in handling of structures and Markush bonds:
- Better handling of Markush structures.
- Formatting of atom labels.
Added chemical calculator:
The built-in Calculator helps users in their synthetic work by calculating quantities of their reagents and products. For the chosen reaction, the Calculator suggests molecular masses, molar quantities, volumes of solutions, as well as yields. The data table from the Calculator window can be pasted directly into ACD/ChemSketch for reports and print-outs.
ACD/Dictionary
Larger database size:
ACD/Dictionary version 9.0 contains over 140,000 trivial and trade names, and registry numbers for about 16,000 chemical structures, including more than 17,000 names and 3000 structures over previous version 8.0.
Enhanced search options and search speed:
The speed of Advanced Search through ACD/Dictionary was substantially increased. Our tests indicate a 20-fold increase in search speed.
"Copy Structure with All Names" option:
This new feature allows users to copy a structure with all of its names from ACD/Dictionary to ACD/ChemSketch.
ACD/3D Viewer
Version 9 features better graphics, more display options, and animated GIF exporting.
ACD/ChemSketch users can now use ACD/3D Viewer to create stunning rotating chemical images directly from their chemical drawing package. Available options help users define the speed of rotation, border size, number of frames included in the animated GIF, and a rotation axis for their structure. Animated GIFs can be created automatically, or manually edited to add select frames to the animation.
ACD/3D Viewer version 9.0 offers expanded choice of colors - 16 instead of the previous 8 in version 8.0.
Fixed angle rotation option was also added. This new feature allows users to define an axis and an angle increment for rotation - useful for creation of animated GIF files and manual stepwise rotation over a mouse click.
Atom information and attributes can be displayed on the 3D structures.
The ability to select atoms and perform operations with the selection is now available. This option allows users to select a number of atoms in a 3D structure, move and rotate the selection, and display the attributes of the selected atoms.
Undo/Redo option is also available.
Version 8.0 of ACD/ChemSketch provides chemically intelligent support of new bond types and chemical classes.
Construct organometallic molecules with several coordination bond styles.
Build an extensive range or organic and inorganic structures using specialty bond types, including:
- Delocalized and aromatic bonds;
- Double bonds with undefined configuration;
- Hollow wedge bonds;
- Quadruple bonds; and
- Several other bond types.
Draw delocalized structures such as ferrocenes, p-allyl complexes and reaction intermediates, and interpret them as chemical objects. For example:
Retrieve General, NMR and Mass data from the expanded Periodic Table of Elements that includes additional elements up to Darmstadtium
- Find Physical properties, Name origin, Discoverer and other data for each element
- Obtain Isotope, Spin number, Abundance, Magnetic moment, Magnetogyric ratio, Quadrupole moment, Frequency, and Receptivity from the NMR tab;
- Obtain Isotope, Abundance, and Exact mass from the Mass tab.
Support MDL extended (V3000) molfile formatted chemical structures in the ChemSketch interface
- Open chemical structures in the extended (V3000) molfile format, and edit them using ChemSketch tools;
- Export edited structures in the extended (V3000) molfile format.
Simplify document editing by previewing up to 10,000 pages in Print Preview; insert new pages and change the page order.
Use simple templates to add headers, footers, and page numbers to your PDF-exportable reports.
Add document properties.
Draw catalytic cycles, reaction schemes, and mechanisms using fixed-angle arcs and curved arrows.
Generate barcodes with chemical structure information from directly within ACD/ChemSketch using ACD/ChemCoder.
Send chemical properties calculated for structures in ACD/ChemSketch to a PDA using ACD/ChemPalm or ACD/ChemPocket.
Utilize an enhanced ACD/Dictionary, which includes:
- 17,000 new trivial chemical names, registry numbers and corresponding molecular structures. Dictionary now contains over 120,000 entries!
- INN, USAN, and other marks added to names in ACD/Dictionary to indicate international nomenclature preferences. Marks include INN (International Nonproprietary Names), USAN (United States Adopted Names), JAN (Japanese Accepted Names), and BAN (British Approved Names).
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