Here we present a dataset of transforms compiled and coded in SMIRKS line notation by us. The collection is comprised of more than 100 records each including id, reactions name, SMIRKS linear notatio
Several definitions of molecular complexity exist to facilitate prioritization of lead compounds, to identify diversity-inducing and complexifying reactions, and to guide retrosynthetic searches. In t
Additional file 2. A zip file containing a Jupyter Notebook with the exemplary CSAR analysis for the Akt2 dataset, as well as the data and secondary scripts required.
