mol2graph and graph2mol #rdkit #igraph

I posted about mol to graph object before. In the blog post, I wrote example that convert RDKit mol object to igraph object. It was one way. There was no method igraph to rdkit mol object. So I wrote very simple converter from graph to molecule. First, import modules. Then define two way function, mol2graph

Convert rdkit molecule object to igraph graph object.

Molecules are often handled as graph in chemoinformatics. There are some libraries for graph analysis in python. Today, I wrote a sample script that convert from molecule to graph. I used python-igraph and rdkit. RDkit has method to get adjacency matrix from molecule so, I used the method. Code is following. Now test it. Seems