ACD/ChemFolder

What's New

Version 5.0 to 6.0

ChemFolder 6.0 includes the following added options:

A. Chemical reactions

ACD/ChemFolder allows you to work with reactions as chemical objects and perform all the calculations you need for your synthetic work.

New options allow you to:

• Store single and multi-step chemical reactions;
• Search for reactions, reactants, and products;
• Automatically calculate, add, and store the following data for each component:
  • Molecular formula
  • Formula weight
  • Name
  • Quantity (mass, moles, and volume)
  • Density
  • Concentration;
• Store entire synthesis data in a single record;
• Create lists of common solvents, catalysts, and reagents with their molecular formulae, formula weights, names, densities, and concentrations;
• Import and export reactions data in MDL RDF format; and
• Manually and automatically map the reactions with convenient icons on the ChemFolder interface.

B. New search options

ACD/ChemFolder 6.0 has the added functionality to provide you with more powerful and exact search possibilities. In addition to searching by structure, substructure, formula, and formula weight,

• Search for similar structures according to five different algorithms (Tanimoto, Dice, Cosine, Hamming distance, and Euclidean distance);
• Search for reactants, products, exact, and sub-reactions; and
• Search by advanced stereo search options which allows a more selective search for stereoisomeric structures.

C. Additional modes to display database records

In addition to viewing the database as single records or in tile view, three additional ways now exist:

• Table view - columns represent user data fields and rows represent each record in the database (similar to a spreadsheet). In this mode, the user can choose which data must be shown and perform sorting of data by any field.
• Reaction data table view - displays and calculates data for reaction components.
• Screen Forms Manager - create forms to view and browse ChemFolder databases.

D. New import, export, and update possibilities

• ACD/ChemFolder allows you to create or update databases by importing SDF files with advanced options. These options allow you to avoid duplications of structures and to update current records with new data.
• Table view presentation of database allows you to choose which data will be exported into the SDF file.
•  New Clone Record command makes it easier to add duplicate records within the database.
• Reaction database information can be imported and exported to and from MDL RDF file format.

Together with the other possibilities of ChemFolder, these new options allow you to turn your database into an electronic notebook for everyday synthetic work!

Version 4.5 to 5.0

• Multiple Record View of the database, or of several "hits" at a time, after a database has been searched. The displayed data fields, the font, and the zoom level can be chosen after right-clicking to access the pop-up menu.

• An improved and significantly speeded up substructure search.
• Now you can search on several drawn substructure fragments at a time. ACD/ChemFolder treats multiple search structures simultaneously as an "OR" search.
• Editable list of macroscopic properties.
• Predicted properties are now automatically added to a record with information about the version.
• Report output automatically includes version control information.

Version 4.0 to 4.5

ChemFolder of version 4.5 now includes the following options:

• new Repair... command restores the original database with all chemical structures, schemes, pictures, free-form and structured textual information as well as links to other databases and any external documents and files;
• new Set IDs... command allows you to form the list of entries by specifying their ID numbers;
• LogD is added to the list of properties in the Calculate Properties dialog box;
• new SDF Import/Export... command allows you to specify conformity between lines of header block in SDF file and items from the User Data Sub-window;
• new shortcut menu (right-click within the User Data Sub-window) that contains commands for editing, importing, exporting and managing data of the User Data Sub-window.

Version 3.5 to 4.0

The inspiration for this innovative feature came from our client base. Time and again we heard, "I like your database feature, but how can I standardize the User Data input?"

The Data Forms Manager helps you make an extra dialog box so that as soon as anyone tries to create a new record for the database, he or she is prompted to select values for data fields that are important for your record-keeping.

The available choices can appear as pop-up menus, check-boxes, or list-selections for items where there are a limited number of choices, thereby eliminating tedium and typing errors. Or the input form can have editable text boxes for more "free-form" data. The choice is up to you. It is extraordinarily simple to design the Data Forms Manager exactly to your specifications.

The Data Forms Manager: now appearing in the Database Window for ChemFolder, as well as CNMR, HNMR, SpecManager and ChromManager Database module.