Molecule Graphs

A molecular graph is a labeled Graph where the vertices and edges represent the atoms and bonds of the molecule. MoleculeGraph provides direct access to the graph underpinning all Molecule objects, allowing seamless integration with existing graph functionality.

Create a molecular graph using the flavonoid myricetin.

Get the underlying graph.

Find the cycle basis and highlight it in 3D.

Find a graph partition and visualize it.

Find graph communities.

These communities differ from the chemical notions of ligands and functional groups.