Data for "Expanding the scope of a catalogue search to bioisosteric fragment merges using a graph database approach"

Data for "Expanding the scope of a catalogue search to bioisosteric fragment merges using a graph database approach"

Contains files with the SMILES retrieved from the database (fragnet_query_outputs.zip) and sdf files containing the full lists of scored compounds for Fragalysis target test cases (scored_output_sdfs.zip). The compound sets used in the bioisosteric and perfect comparisons are saved in a separate directory.