Library enumeration in Flare is based on the RDKit method, and can be used to create libraries of small to medium size directly from the GUI, and larger libraries saving the output to disk.
- Enumerate your chemical libraries and arrays choosing from a list of more than 150 popular synthetic chemistry reactions
- Create your own in silico reactions using Flare’s user friendly interface to RDKit enumeration
- Concatenate reactions for enumerating complex libraries
- Focus the results on the ideal physico-chemical space by applying property and substructure filters during the enumeration experiment
References and acknowledgements
https://www.rdkit.org/docs/RDKit_Book.html#chemical-reaction-handling
M. Hartenfeller, M. Eberle, P. Meier, C. Nieto-Oberhuber, K-H. Altmann, G. Schneider, E. Jacoby, and S. Renner, A Collection of Robust Organic Synthesis Reactions for In Silico Molecule Design, J. Chem. Inf. Model. 2011, 51, 12, 3093–3098