MoleculeGraph

MoleculeGraph[mol]

returns a graph constructed from the molecule mol.

Examples

Basic Examples  (2)

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:

Wolfram Research (2019), MoleculeGraph, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeGraph.html.

Text

Wolfram Research (2019), MoleculeGraph, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeGraph.html.

BibTeX

@misc{reference.wolfram_2021_moleculegraph, author="Wolfram Research", title="{MoleculeGraph}", year="2019", howpublished="\url{https://reference.wolfram.com/language/ref/MoleculeGraph.html}", note=[Accessed: 18-October-2021 ]}

BibLaTeX

@online{reference.wolfram_2021_moleculegraph, organization={Wolfram Research}, title={MoleculeGraph}, year={2019}, url={https://reference.wolfram.com/language/ref/MoleculeGraph.html}, note=[Accessed: 18-October-2021 ]}

CMS

Wolfram Language. 2019. "MoleculeGraph." Wolfram Language & System Documentation Center. Wolfram Research. https://reference.wolfram.com/language/ref/MoleculeGraph.html.

APA

Wolfram Language. (2019). MoleculeGraph. Wolfram Language & System Documentation Center. Retrieved from https://reference.wolfram.com/language/ref/MoleculeGraph.html