Combinatorial libraries have revolutionized the way we explore chemical space, offering access to an immense range of compounds. Chemspace Freedom Space 3.0 is a unique collection of 5 billion molecules that was created using ML-based filters. However, managing and searching such vast enumerated databases can often be resource-intensive and complex.  

But now, we have a perfect solution for you! 

Freedom Space 3.0 is now available for synthon-based search via the RDKit library (https://github.com/rdkit/rdkit?tab=readme-ov-file). With access to it, you can perform exact match, substructure searches, and similarity searches via fingerprints efficiently.  

All you need are the full synthon and reaction files, and we have them ready for you. Just email us at sales@chem-space.com.

More details about space generation and data access to the enumerated version here.

RDKit blog article: https://greglandrum.github.io/rdkit-blog/posts/2024-12-03-introducing-synthon-search.html