May 20, 2022
CDD Vault Update (May 2022[#2]): API Enhancements, Updated Visualization Interface and New Visualization Properties
New API Enhancements
The CDD Vault API has new features for querying molecules, plates, and field definitions, plus the ability to dynamically specify field mappings when importing data. Structure-based searching is now available in theGET Molecules
API call. The API can now perform exact-match, substructure search, InchiKey, and similarity searches by providing the following parameters:
- structure
- structure_search_type
- structure_similarity_threshold
- inchikey
GET Molecules
and GET Batches
API calls. These data field queries are implemented by including various combinations of these new parameters:
- Molecule_batch_identifier (only used with the
GET Batches
API call) - field_search
GET Plates
API call. The addition of these new parameters make this possible:
- names
- locations
GET Fields
API call. This API call will provide you with the “type” and “name” values of all fields within a Vault. The JSON returned by this API call is organized into the following sections of fields:
- Internal
- Batch
- Molecule
- Protocol
POST Slurps
API call, this GET Fields
API call will be useful in discovering the details of how each field in your data file should be mapped. For example, when using the header_mappings
parameter in a POST Slurps
API call, you need to include the ID and type of data field being mapped to and this new GET Fields
API call provides these details. See the various Knowledgebase articles linked above for technical details on using these new API features.
Updated Visualization Interface
The CDD Vault Visualization interface has been updated with convenient icons in a new toolbar across the top of the application.Additional Chemical Properties Available in Visualization
When opening a data file containing chemical structures in the CDD Vault Visualization tool, the tool bar now includes an icon to “Calculate properties”. This tool will use the RDKit to calculate several chemical properties (including a CNS MPO Score and Log S) based on the existing structures. (Note: the calculation of these properties does not use the same ChemAxon tools used within CDD Vault. This “Calculate properties” feature is only available when data files are uploaded into Visualization.)Other posts you might be interested in
View All Posts
CDD Blog
4 min
December 6, 2024
Agility with Complex Data Sets – Integration of Predicted and Empirical Data for Drug Discovery
Read More
CDD Blog
3 min
December 6, 2024
2024 CDD Holiday Poem
Read More
CDD Vault Updates
4 min
December 5, 2024
CDD Vault Update (December 2024): Inventory Link in Search Reports, Fit Linear Equation, Overlay Curves with a List of IDs, Select Fragments for Bioisosteric Suggestions
Read More