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.
You can now edit crystal structures in the free CSD-Community version of Mercury, and new editing tools are available in the full licence version. Here we explain how to edit crystal structures in Mercury, from the 2021.3 CSD release
A solid form landscape shows you the possible polymorphs and stoichiometries your solid form system could take. This allows you to identify risks and find opportunities to impact stability and properties. So how can you foresee solid forms before you have a crystal structure? Here we see how the CSD Landscape Generator in Mercury makes it possible.
If you have a CSD licence you can find out more about it in a few ways - and our new online licence portal has made it easier than ever.
We are pleased to announce the launch of the 2021.3 CSD Data Release containing 1,161,919 entries and 1,138,368 unique structures. Here we explore the data changes over this year.