MoleculeGraph

MoleculeGraph[mol]

returns a graph constructed from the molecule mol.

Details and Options

Examples

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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:

Options  (2)

IncludeHydrogens  (1)

Include all hydrogens in the molecule graph:

Include only explicit hydrogens:

Do not include hydrogens:

Method  (1)

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:

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.

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

BibTeX

@misc{reference.wolfram_2022_moleculegraph, author="Wolfram Research", title="{MoleculeGraph}", year="2019", howpublished="\url{https://reference.wolfram.com/language/ref/MoleculeGraph.html}", note=[Accessed: 14-August-2022 ]}

BibLaTeX

@online{reference.wolfram_2022_moleculegraph, organization={Wolfram Research}, title={MoleculeGraph}, year={2019}, url={https://reference.wolfram.com/language/ref/MoleculeGraph.html}, note=[Accessed: 14-August-2022 ]}