CCDC ConQuest: Explore More with Context and Criteria Matching of Structures in the CSD
CCDC ConQuest Download: How to Access and Use the Advanced 3D Searching Tool for the CSD
If you are a researcher or a student working with structural data, you may have heard of the Cambridge Structural Database (CSD), the world's most comprehensive and up-to-date collection of crystal structures of organic and metal-organic compounds. The CSD contains over one million structures that can be accessed and analysed using various software tools developed by the Cambridge Crystallographic Data Centre (CCDC).
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One of these tools is CCDC ConQuest, a desktop search interface that allows users to carry out more advanced searches than WebCSD, the online version of the CSD. In this article, we will explain what CCDC ConQuest is, what are its features and benefits, how to download and install it, and how to use it to search the CSD.
What is CCDC ConQuest and why do you need it?
ConQuest is a desktop search interface to the Cambridge Structural Database (CSD)
ConQuest is a software application that provides easy and convenient access to the wealth of structural knowledge contained in the CSD. It enables users to search for structures based on various criteria, such as compound name, formula, elemental composition, literature reference, unit cell, substructure, geometry, and intermolecular contacts.
ConQuest allows users to carry out more advanced searches than WebCSD
While WebCSD is a useful tool for simple and quick searches of the CSD, it has some limitations in terms of functionality and performance. For example, WebCSD does not support 3D geometric searching, intermolecular contact searching, or linking to proprietary data. WebCSD also has a limit on the number of structures that can be displayed or downloaded at once.
ConQuest, on the other hand, offers more flexibility and control over the search process. It allows users to perform complex queries using multiple search options, refine and combine search results, save and load queries, export results in various formats, and link results to other CCDC software tools for further analysis.
ConQuest gives big-data insights with multiple search options
ConQuest enables users to explore the CSD from different perspectives and discover new patterns and trends in structural data. Users can search by substructure, reference, unit cell, and text terms including known polymorphs and subsets. Users can also use 3D geometric searching to analyse molecular dimensions and determine conformational preferences. Additionally, users can use intermolecular contact searching to explore interactions of all types and to locate pharmacophoric patterns.
What are the features and benefits of CCDC ConQuest?
Integrated with powerful informatics tools
ConQuest is not only a search interface but also a gateway to other CCDC software tools that use powerful algorithms for further analysis. Users can take search results straight into Mercury for structure visualization and validation, Mogul for molecular geometry analysis, SuperStar for mapping interaction potentials, IsoStar for exploring intermolecular interactions, and DASH for solving crystal structures from powder diffraction data.
Chemical substructure search
ConQuest allows users to search for structures that contain a specific chemical substructure, such as a functional group, a ring system, or a fragment. Users can draw the substructure using the built-in sketcher or import it from a file. Users can also specify the bond types, atom labels, and stereochemistry of the substructure. ConQuest will then find all the structures in the CSD that match the substructure query.
3D geometric searching
ConQuest enables users to search for structures that have a specific 3D geometry, such as a bond angle, a torsion angle, or a ring puckering. Users can define the geometry using the sketcher or by selecting atoms from an existing structure. Users can also set the tolerance range for the geometry and choose whether to include hydrogen atoms or not. ConQuest will then find all the structures in the CSD that have the desired geometry.
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Intermolecular contact searching
ConQuest allows users to search for structures that have specific intermolecular contacts, such as hydrogen bonds, halogen bonds, pi-pi interactions, or metal coordination. Users can define the contact type, distance, angle, and symmetry using the sketcher or by selecting atoms from an existing structure. Users can also filter the results by contact frequency, contact energy, or contact classification. ConQuest will then find all the structures in the CSD that have the specified contacts.
Wide range of text and numeric database search options
ConQuest offers a variety of text and numeric database search options that allow users to find structures based on different criteria, such as compound name, formula, elemental composition, literature reference, unit cell parameters, space group, Z' value, R factor, temperature, pressure, and more. Users can also combine multiple search options using logical operators such as AND, OR, and NOT.
Link to proprietary data
ConQuest allows users to link their own proprietary data to the CSD data and perform integrated searches across both datasets. Users can import their data in various formats, such as CIF, SDF, MOL2, PDB, and XML. Users can also map their data fields to the CSD fields and create custom subsets. ConQuest will then display both CSD and proprietary data in the same interface and allow users to search and analyse them together.
How to download and install CCDC ConQuest?
Fill out the CSDS downloads request form
To download CCDC ConQuest, users need to have a valid license for the CSD System (CSDS), which includes access to all CCDC software tools and updates. Users can request a license from the CCDC website by filling out the CSDS downloads request form. Users need to provide their name, email address, institution name, country, and purpose of use.
Receive an email with the installer links
After submitting the form, users will receive an email from CCDC with the links to download the installers for ConQuest and other CSDS software tools. The email will also contain instructions on how to activate the license and how to access the documentation and support resources.
Follow the installation instructions
To install ConQuest, users need to download and run the installer for their operating system (Windows, Mac OS X, or Linux). The installer will guide users through the installation process and ask them to agree to the terms and conditions of use. The installer will also install other CSDS software tools and update files that are required for ConQuest to function properly.
How to use CCDC ConQuest to search the CSD?
Open ConQuest and load the desired subset
To start using ConQuest, users need to open the application and load the desired subset of the CSD. A subset is a collection of structures that share a common characteristic or belong to a specific category. For example, there are subsets for drug-like molecules, metal-organic frameworks, peptides, polymorphs, and more. Users can choose from the predefined subsets or create their own subsets using the subset manager. Users can also load the entire CSD or a specific update file.
Choose the search type and enter the query
To perform a search, users need to choose the search type and enter the query. The search type determines what kind of criteria the query is based on, such as substructure, geometry, contact, text, or numeric. The query is the specific value or range of values that the user is looking for. Users can enter the query using the sketcher, the keyboard, or the mouse. Users can also combine multiple search types and queries using the query builder.
View and analyse the search results
After executing the search, users can view and analyse the search results. The results are displayed in a table that shows various information about each structure, such as compound name, formula, reference, unit cell, Z' value, R factor, and more. Users can sort, filter, group, and export the results as they wish. Users can also view the 2D or 3D structure of each result using the embedded Mercury viewer. Users can also link the results to other CCDC software tools for further analysis.