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.
The CCDC offers a selection of products and services free of charge for the benefit of the scientific community, which includes a free version of Mercury. While the free version supports several functionalities, many popular features are only available with a licence. Here we explain the differences between the free and paid licence versions of Mercury.
I’m a Research and Applications Scientist on the Materials Science team at CCDC, and I recently taught a session at the Rigaku School for Practical Crystallography, which ran from June 7–18, 2021. The school focused on practical applications of software, techniques and technologies for crystallography. This blog contains links to my recorded modules as well as a self-assessment quiz you can use to check what you’ve learned.
CCDC was honored to sponsor and present at the first joint virtual meeting of the Southern California and Boston Area Groups for Informatics and Modeling (SAGIM and BAGIM) last Thursday, April 15th. Over 150 participants attended to discuss the value of information extracted from structural databases and the important metrics for database curation.
Here we spotlight a recent publication which shows how CSD data supported a team from Novartis and NanoMEGAS to analyse a metastable form of the antihistamine drug Loratadine. Part of our series highlighting examples of our data and software in use around the world.
Here we highlight one paper which used fragment based screening to identify new inhibitors with improved pharmacokinetic properties. Part of our series highlighting examples of CCDC tools in action by scientists around the world.