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MoleculeGraph[mol]

分子 mol から構築されたグラフを返す．

詳細とオプション
Details and Options Details and Options
例題  
例  
オプション  
IncludeHydrogens  
Method  
PlotTheme  
関連項目
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MoleculeGraph

MoleculeGraph[mol]

分子 mol から構築されたグラフを返す．

詳細とオプション

例題

すべて開く すべて閉じる

例  (2)

分子からグラフを作る：

Wolfram Language code: g = MoleculeGraph[Molecule["adenosine"]]

返されたグラフは無向グラフである：

Wolfram Language code: UndirectedGraphQ[g]

原子と結合の注釈についてのクエリ：

Wolfram Language code: AnnotationValue[{g, #}, "AtomicNumber"]& /@ VertexList[g]
Wolfram Language code: AnnotationValue[{g, #}, "BondOrder"]& /@ EdgeList[g]

重原子のみからグラフを作る：

Wolfram Language code: g = MoleculeGraph[Molecule["adenosine"], IncludeHydrogens -> None]

オプション  (3)

IncludeHydrogens  (1)

分子のグラフにすべての水素を含める：

Wolfram Language code: MoleculeGraph[Molecule[{"H", "O", "C", Atom["C", "HydrogenCount" -> 1], "O", "C", "O", "H", Atom["C", "HydrogenCount" -> 1], "O", "H", Atom["C", "HydrogenCount" -> 1], "O", "H", Atom["C", "HydrogenCount" -> 1], "O", "H"}, {Bond[{1, 2}, "Single"], Bond[{2, ... "Direction" -> "Counterclockwise"], Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"], Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Counterclockwise"]}}], IncludeHydrogens -> All]

明示的な水素だけを含める：

Wolfram Language code: MoleculeGraph[Molecule[{"H", "O", "C", Atom["C", "HydrogenCount" -> 1], "O", "C", "O", "H", Atom["C", "HydrogenCount" -> 1], "O", "H", Atom["C", "HydrogenCount" -> 1], "O", "H", Atom["C", "HydrogenCount" -> 1], "O", "H"}, {Bond[{1, 2}, "Single"], Bond[{2, ... "Direction" -> "Counterclockwise"], Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"], Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Counterclockwise"]}}], IncludeHydrogens -> "ExplicitOnly"]

水素は含めない：

Wolfram Language code: MoleculeGraph[Molecule[{"H", "O", "C", Atom["C", "HydrogenCount" -> 1], "O", "C", "O", "H", Atom["C", "HydrogenCount" -> 1], "O", "H", Atom["C", "HydrogenCount" -> 1], "O", "H", Atom["C", "HydrogenCount" -> 1], "O", "H"}, {Bond[{1, 2}, "Single"], Bond[{2, ... "Direction" -> "Counterclockwise"], Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 12, "Direction" -> "Clockwise"], Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 15, "Direction" -> "Counterclockwise"]}}], IncludeHydrogens -> None]

Method  (1)

Method->"SimpleGraph"とすると，各多重結合が単一の無向辺として表される：

Wolfram Language code: MoleculeGraph[Molecule["acrylonitrile"], Method -> "SimpleGraph"]

Method->"Multigraph"とすると，各多重結合が複数の無向辺として表される：

Wolfram Language code: MoleculeGraph[Molecule["acrylonitrile"], Method -> "Multigraph"]

PlotTheme  (1)

頂点にラベルを付けるプロットテーマを使う：

Wolfram Language code: MoleculeGraph[Molecule[{"C", "C", "C", "C", "C", "C", "O", "O", Atom["C", "HydrogenCount" -> 1], "C", "C", "C", "C", "C"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{3, 4}, "Single"], Bond[{4, 5}, "Single"], Bond[{5, 6}, "Single"], Bond[{6, 7}, ... Single"], Bond[{11, 12}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 14}, "Single"], Bond[{12, 9}, "Single"]}, {StereochemistryElements -> {Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Clockwise"]}}], PlotTheme -> "IndexLabeled"]

古典的なプロットテーマを使う：

Wolfram Language code: MoleculeGraph[Molecule[{"C", "C", "C", "C", "C", "C", "O", "O", Atom["C", "HydrogenCount" -> 1], "C", "C", "C", "C", "C"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{3, 4}, "Single"], Bond[{4, 5}, "Single"], Bond[{5, 6}, "Single"], Bond[{6, 7}, ... Single"], Bond[{11, 12}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 14}, "Single"], Bond[{12, 9}, "Single"]}, {StereochemistryElements -> {Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 9, "Direction" -> "Clockwise"]}}], PlotTheme -> "Classic"]
Wolfram Research (2019), MoleculeGraph, Wolfram言語関数， https://reference.wolfram.com/language/ref/MoleculeGraph.html.

テキスト

Wolfram Research (2019), MoleculeGraph, Wolfram言語関数， 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_2026_moleculegraph, author="Wolfram Research", title="{MoleculeGraph}", year="2019", howpublished="\url{https://reference.wolfram.com/language/ref/MoleculeGraph.html}", note=[Accessed: 14-November-2026]}

BibLaTeX

@online{reference.wolfram_2026_moleculegraph, organization={Wolfram Research}, title={MoleculeGraph}, year={2019}, url={https://reference.wolfram.com/language/ref/MoleculeGraph.html}, note=[Accessed: 14-November-2026]}