Lipinski filtered, rdkit no charge/no radical, semantically filtered (no - or + in SELFIES), top n intervals molecules data. The intervals represent bins for SELFIES molecules length. Using only the t
Small molecules represent powerful tools to dissect physiological and pathological states of signaling pathways, yet require characterization through X-ray crystallography. This...
The high-throughput molecular exploration and screening of organic electronic materials often starts with either a 'top-down' mining of existing repositories, or the 'bottom-up' assembly of fragments
This deposit contains open-source data sets used in the pre-print: Raw PubChem cleaned Saturn pre-training data eMolecules building blocks stock used in the retrosynthesis model (isotopes removed)1
