MoleculeGraph

returns a graph constructed from the molecule mol.

Details and Options

MoleculeGraph has the same options as Graph, with the following additions:
IncludeHydrogens All whether hydrogen atoms should be included

Method Automatic the method to use for generating the graph

open allclose all

Create a graph from a molecule:

The returned graph is undirected:

Query for the atom and bond annotations:

Create a graph from only the heavy atoms:

Include all hydrogens in the molecule graph:

Include only explicit hydrogens:

Do not include hydrogens:

With Method->"SimpleGraph", each multiple bond is represented as a single undirected edge:

With Method->"Multigraph", each multiple bond is represented by multiple undirected edges:

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	IncludeHydrogens	All	whether hydrogen atoms should be included
	Method	Automatic	the method to use for generating the graph