ACD/ChemFolder

Full List of Features

Database Records
  • Create structure, reaction, and property databases of up to 512,000 records or a maximum 2 GB database file size
  • Define up to 16,000 data fields for one record and easily browse through all of them in a scrollable list
  • Each record can be provided with:
    • Chemical structures, reactions, or graphics from ACD/ChemSketch
    • User defined data fields
    • Free-form text notes
    • Complex multi-step reaction schemes (maps)
  • Import data from many data file formats
  • Create calculated User Data fields using mathematical and logical operations on data in other fields
  • Include links (URL) to external documents including:
    • Include links to a text file, or Microsoft® Word document or Excel spreadsheet containing notes, plots, assay results, or reaction conditions
    • Create links to spectral or plot files
    • Establish links to image files such as well plate or microscopy images
    • Link to WAV and AVI files
    • Insert links to other ACD/ChemFolder databases
Data Entry and Manipulation
  • Standardize data entry forms with mandatory fields, drop-down lists, or check boxes that are set to your specifications
  • Set criteria to validate data input on forms
  • You can merge, intersect, or compare your ACD/ChemFolder databases. Merge options prevent or allow data and structure duplication. You can:
    • Merge to and from any other database
    • Define multiple database lists for merging
    • Specify what information will be used for comparison of databases
    • Choose an action for duplicated data
    • Keep a log file with information about each added, skipped, or updated record
  • Customize and extend the functionality of your database with the add-on organizer:
    • De-salt a ChemFolder database with an add-on to prevent missing relevant chemicals in a search. Removal of the counter-ions from salts drawn as covalent bonds or in ionic form and minimizing the charge can substantially increase the number of relevant hits where the exact nature of the counter-ion is not intended to be part of your search criteria.
  • Manipulate sets of search results as lists, which correspond to a subset of the database matching the search criteria. ACD/ChemFolder permits set operation between an active list and a secondary list labeled List A and B, respectively. Available list commands are:
    • Save List A for later reuse
    • Duplicate List A in List B
    • Switch List A with List B
    • Merge, intersect, subtract, and ‘subtract+duplicate' the two lists to restrict or expand search results
    • Subtract current IDs
    • Create a custom list with a text list of IDs, or use the list checkboxes to create a new lists
  • Group and analyze your data using advanced graphic presentation and statistical analysis
Searching

General search features

  • Search multiple data fields simultaneously
  • Save complex search queries for applying the same search in other databases
  • Store your Search History, and set Search History files as Macro buttons on the toolbar
  • The audit trail (Search History) for complex searches keeps information about performed searches and is used to perform similar searches in other database ChemFolder databases
  • Query multiple databases at the same time

Structure-based searches

  • Search by molecular structure, substructure, and Markush structure using query atoms and bonds
  • Find different relevant tautomeric forms for a structure or target specific stereoisomers
  • Search for Reactions, Subreactions, Reactants, and Products
  • Limit structure searches to Parent (Reactants) or Metabolites (Products) compounds
  • Perform structure similarity searches by the Tanimoto, Cosine, Dice, Hamming Distance, and Euclidean Distance algorithms
  • Flexible stereo search options allow you to selectively search by configuration of chiral centers and double bonds

Non-structure searches

  • Easily find text or numerical values in user data fields or structural parameters
  • Search by empirical chemical formula; allowed specific atom count, ranges, or exclusions can be specified to narrow or extend the search
  • Search by specific Formula Weight or range
Reaction Mapping
  • Manually or automatically create reaction maps for complex chemical processes and multi-step reactions
  • Store single and multi-step chemical reactions:
    • Manage and map complex metabolic biotransformation data or degradation pathways
    • Map out observed mass fragmentation pathways from your MS, MS/MS, and MS(n) experiments
  • Define structures with special Markush fragments with mass or formula difference values
  • Keep complete notes and information for the overall synthesis of each component in a single record
  • Automatically calculate and store quantities of reactant, product, solvent, and catalyst
  • Create lists of common solvents, catalysts, and reagents with their molecular formulae, formula weights, names, densities, and concentrations
  • Highlight created, broken, and changed bonds in different colors
Reporting
  • Print reports directly from the screen form, export to Adobe PDF, or create *.sk2 files
  • Display a single record of reactions in a dedicated Reaction Table that facilitates reaction management manipulations: calculate, add, and store synthesis data for each reaction component
  • Browse through multiple database records in Table view and sort by columns to reveal hidden trends
  • Scan through records in Tile view to highlight characteristic chemical structure information and selected names and properties
  • Create custom data layouts for the database window to present only the information you need
  • Create 2D barcodes containing structure information