ACD/ChemFolder
Full List of Features
- 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
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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
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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
- 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
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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
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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.
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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
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
- Manually or automatically create reaction maps for complex chemical processes and multi-step reactions
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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
- 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
Database Records
