Metamolecular Products Blog

Substructure search is one of the most important capabilities in a chemical registration system. Chemcaster's substructure search system was recently updated to make it much easier to integrate.

Previously, a substructure search Execution would list an array of Links to Structures. But most Chemcaster developers will only want to work with Substances. Returning Structure links would require a method to perform the conversion - a costly proposition both in terms of system resources and developer time.

Chemcaster is about eliminating this kind of busy-work, so we needed a better way.

So we replaced the existing approach with one in which an Execution returns a nested array of Substances. Each inner array now contains Links to Substances related through a common Structure. For those only using single-Structure Substances with their registries, the inner array will only ever contain one element.

You can read the full details on the Execution API documentation page.

The Ruby client for Chemcaster has also been updated to reflect the recent changes.

About Chemcaster

Chemcaster is the cheminformatics Web services platform optimized for rapid creation of chemistry-focussed websites. It supports compound registration, exact- and substructure search, and dynamic 2D structure image creation, both through a browser-based administrative interface and a RESTful Web API.

We're looking for developers interested in testing Chemcaster with their next project. If the idea of streamlining the creation of rich chemistry websites sounds interesting, please consider requesting an invitation to create an account.