Note: this post was originally published 6th December 2021, and has been updated to reflect new developments in these features.
Here we look at how you can use SMARTS and SMILES in Mercury and the CSD Python API to perform substructure searches, and generate 3D molecules from strings to support your cheminformatics work. Using SMARTS and SMILES allows you to automate large numbers of queries, or perform complex searches that may not be possible by other methods.
It is now possible to generate a 3D structure from a SMILES string in the CSD Python API. Here we’ll explain how it works.
Here we highlight a paper which employed SMILES to mine the Cambridge Structural Database to identify hydrate-anhydrate pairs. Part of our series highlighting examples of CCDC tools in action by scientists around the world.