ACD/ChemFolder
What's New
Please note that a new software databasing product for multiple users and organization-wide deployments has been added in version 10—ACD/ChemFolder Enterprise.
New features and capabilities added to v10 of the desktop version of ACD/ChemFolder include:
Ability to work directly with MDL® SDfiles
ACD/ChemFolder can now directly open, search, and view SDfiles. This new functionality allows you to:
- Navigate SDfile records
- Copy data to ACD/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
New display option-Tables within the database records
It is often useful to keep data in table format, especially if the values are inter-related. The ability to store values as a Table expands the capabilities of ChemFolder databases to now include and visualize tabulated data.
Furthermore, once a database record contains tables, the tabulated values can be displayed as a graph to visualize the dependence of one parameter on another.
Improved SDfile import time
For a particular example of an SDfile containing 100,000 records, we have observed a greater than 10-fold reduction in the import time between versions 8.0 and 10.0.
Augmented usability
Numerous changes were made to the interface to increase its usability and ease-of-use.
- Derive new data fields by using custom formula and scripts with mathematical, logical, and comparison operators from an easy-to-use script editor.
- Select database records interactively in Tile or Table view with convenient checkboxes. Easily set or save lists from your selections, invert selections to pick the complementary set, or load previous lists.
- Enhanced Mass Spectrometry support:
- Use the improved Formula Weight and Mass Fragment Search capabilities to help you find additions or losses of known fragments.
- Designate Markush with substituents defined as mass additions or looses or formula differences. This is useful when the exact nature of the substituent is unknown.
- Customize structure display style by setting its structure drawing properties, like coloration, to highlight specific functional groups.
- Save time by copy-and-pasting a structure or reaction
directly to another software application from the ChemFolder
database window, without having to first go the ACD/ChemSketch
editor.
- Find information quicker through better indexing leading to faster substructure search. These improvements also extend to faster database import and mergers.
Version 8.0 of ACD/ChemFolder contains several new features that enhance the searching, retrieving, and reporting capabilities of ACD/Labs databasing products. With version 8.0 of ChemFolder, you can:
Customize and extend the functionality of your database with the Add-on Organizer.
- Add and manage specialized programs custom-designed by ACD/Labs to resolve specific challenges in your work, for example:
- Use the new Desalt Add-on to modify a chemical structure in any database record by removing the counter-ions from salts drawn with a covalent bond or in ionic form, and minimizing charge.
- Implement Add-ons as single-click buttons or menu items.
Produce custom reports using the screen form as a template. Current database screen form may be printed directly from the ACD/ChemFolder window, used as template for a ChemSketch report, or exported as an Adobe PDF file.
Utilize significantly enhanced database search capabilities, enabling you to:
- Execute case-sensitive searches of text within User Notes and Data Fields to perform more selective searches. For example, now you can distinguish between "In" as the element Indium's symbol and the preposition "in";
- Use your database screen layout as a search form to specify new or existing search parameters. Use your current record as query, create a new query, or reuse a previous screen form query; and
- Store your Search History to easily perform the most frequently used search requests. Set a Search History file as a Macro button on the toolbar or as a command on the Search menu, and instantly apply it to any ChemFolder database.
Automatically populate User Data fields in any new record with properties calculated using additionally-installed ACD/Labs software.
Generate barcodes with chemical structure information from directly within ChemFolder using ACD/ChemCoder.
Add pictures to the textual information in the "About Database" dialog box.
ACD/ChemFolder is a versatile yet simple chemical databasing tool that underwent rapid advancement over the last several years. Based on our customer's experience and needs, we added numerous new features to this product.
With version 7.0 ACD/ChemFolder you can:
- Store complex reaction schemes, such as a multistep synthesis or a metabolic reaction:
- Keep separate information records for the whole scheme, and for each of the reactions and components;
- Calculate quantities for each component of the reaction scheme; and
- Search each reaction and its components, even when they are a part of the whole scheme.
- Conduct graphic analysis and calculate regressions:
- Advanced graphic presentation of data:
- Use two different views: Bar Chart and 2D;
- View several graphs or histograms at a time;
- Select a point on a graph to view the original data and structure, as well as all points on other graphs that are associated with the same record;
- View data from the search list, in addition to the whole database;
- Customize colors and data sources;
- Zoom graph regions; and
- Attach annotations, values, and structures to the selected points of the graph.
- Simple regression analysis:
- Calculate and display regression lines, the table of regression parameters, and ANOVA table for each regression.
- Create reports:
- Insert Graphs with regression data and annotations into an ACD/ChemSketch report, copy it to the clipboard, or save it as an Adobe PDF file.
- Display reaction mechanism using numerous advanced options:
- Highlight created, broken, and changed bonds in different colors;
- Define colors for the fragments;
- Highlight the reaction components to understand which fragments of the reactants are included in the products; and
- Customize the presentation of the reaction mechanism.
- Display atom numbers in chemical structures to help associate specific properties (e.g., isotopic and stereo configuration properties) with a defined atom position within a structure.
- Import text files containing SMILES codes to facilitate the creation of databases of chemical structures instead of SMILES databases that have many obvious shortcomings.
- Format User Notes using a full array of formatting tools. Change font type, size and color, and text style or alignment, as well as copy, paste, undo and redo, and save and load Notes as plain or formatted text.
- Customize toolbars and create reports as enabled by ACD/ChemSketch v. 7.0.
- Use NEW ACD/ChemCoder to:
- Encode chemical structures and data into 2D barcodes; and
- Scan 2D barcodes to retrieve chemical structures and data on your desktop, PDA, or scanning device.
- Integrate with PDA. Send your databases to a Personal Digital Assistant (PDA). View your chemical databases on the handheld screen using our
special programs for Pocket PC or Palm® OS-based PDAs (ACD/ChemPalm and ACD/ChemPocket).
Numerous helpful features are added to help create and manage your databases:
- Compare databases, merge them, or find common intersecting records. Choose imported fields. Track the success of the merging operation with the Merge Information log.
- Search by multiple User Data fields simultaneously. Boolean logic operators, or their combination, allow users to perform advanced searches:
- Use logical operators (AND, OR, NOT, AND NOT);
- Use comparison operators (exact, exists, include, =, <, ≤, ≥, >, ≠ );
- Use containment operators (contains word, in range); and
- Write complex queries as plain text.
- Highlight the searched substructure. Visually identify the fragments of the molecule that were requested in the original query. Choose the color of display and switch the option on and off.
- Color code up to eight fragments that were included in the search; and
- Mark overlapping areas of discovered fragments.
- Review Audit Trail log of complex searches:
- Save and reuse complex search queries that you designed; and
- Review the number of structures found in each search operation.
- Search the database for ALL tautomeric forms. Software checks if the structure is available in different tautomeric forms and suggests the search options.
- Enhanced SDfile import/export. Preview the field names in an SDfile during import to allow mapping to existing fields in the database.
|
