Given a set of chemical structures as SMILES, how can you visualise the substructure/superstructure relationship between them?
For example, the following picture shows the relationship between members of a set of structures containing several benzene derivatives and monosaccharides:
This was created using the following Python script, which iteratively looks for the structure that matches the largest number of molecules in the set, building up a tree as it does so. The output is the tree in a form suitable for depiction using Graphviz’s dot program. The Python script uses Open Babel, but could easily be adapted for other toolkits.