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, mol2graphContinue reading “mol2graph and graph2mol #rdkit #igraph”

Advertisement