Compounds in the Strateos context

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Beta Feature

Note that the compounds feature is currently in Beta, please reach out to [email protected] for assistance.

In the Strateos environment, a compound is an object representing a molecule. A compound can be virtual or it can be real: in other words, it can be a theoretical, registered entity which has not been synthesized yet, or it can be a real chemical entity in a vial or plate. Typically on the Strateos platform, customers will register virtual compounds which they want to synthesize which will then be actually made using chemical building blocks and then registered as part of an inventory. It is thus important to distinguish between virtual and real registration.

A compound can be represented in many ways. Typical representations include SMILES strings and SDF/SD formats. SMILES strings are one-dimensional strings that allow fast searching and compressed storage, but they don't contain very detailed information like stereochemistry and compound properties. SDF/SD files, on the other hand, can contain detailed information about the compound, including 2D or 3D coordinates and physicochemical properties like molecular weight which can populate columns akin to ones in a CSV file. The SDF file may contain, as one of the rows, the SMILES string for the molecule.