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 - including some new functions added in the 2021.3 release.
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.