I come from a mainly computer science background, but have become involved in a project related to artificial intelligence-based drug discovery. I made a model that generates novel molecules, for which I want to compute their synthetic accessibility score[1]. I am aware of the RDKIT library which is very helpful in computer-aided chemistry, however, I can't find any method/function for this purpose. If anyone knows a way, it would be much appreciated.
References:
- Ertl, P.; Schuffenhauer, A. Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions. J. Cheminf. 2009, 1 (1), No. 8. DOI: 10.1186/1758-2946-1-8.