Written by Abe Wang | May 20, 2022 7:00:00 AM
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 the GET 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
Searching over Molecule and Batch fields is now possible via the 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
Retrieving Plate objects via the API using Plate Names and Plate Locations (instead of only the internal Plate ID) is now possible via the GET Plates API call. The addition of these new parameters make this possible:
Retrieving a Vault’s field definitions via the API is now possible using the new 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
If you are creating dynamic mappings for data files being imported via the 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.)