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FindMoleculeSubstructure[mol,patt]

mol 中の原子インデックスと mol 中の patt のすべての出現の間のマッピングを求める．

FindMoleculeSubstructure[mol,patt,All]

mol 内の patt の出現例をすべて求め，すべてのマッピングを返す．

FindMoleculeSubstructure[mol,patt,n]

最高で n 個のマッピングを求める．

詳細とオプション
Details and Options Details and Options
例題  
例  
スコープ  
オプション  
IgnoreStereochemistry  
IncludeHydrogens  
Overlaps  
アプリケーション  
関連項目
関連するガイド
履歴
引用書式

FindMoleculeSubstructure

FindMoleculeSubstructure[mol,patt]

mol 中の原子インデックスと mol 中の patt のすべての出現の間のマッピングを求める．

FindMoleculeSubstructure[mol,patt,All]

mol 内の patt の出現例をすべて求め，すべてのマッピングを返す．

FindMoleculeSubstructure[mol,patt,n]

最高で n 個のマッピングを求める．

詳細とオプション

例題

すべて開く すべて閉じる

例  (2)

分子中のフェニル環を求める：

Wolfram Language code: FindMoleculeSubstructure[Molecule[{"C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{3, 4}, "Single"], Bond[{4, 5}, "Aromatic"], Bond[{5, 6}, "Aromatic ... }, "Aromatic"], Bond[{16, 17}, "Aromatic"], Bond[{17, 18}, "Aromatic"], Bond[{18, 19}, "Aromatic"], Bond[{19, 20}, "Aromatic"], Bond[{14, 21}, "Single"], Bond[{21, 22}, "Single"], Bond[{9, 4}, "Aromatic"], Bond[{20, 15}, "Aromatic"]}, {}], MoleculePattern["c1ccccc1"]]

すべてのアルコール官能基を求める：

Wolfram Language code: FindMoleculeSubstructure[Molecule[{"C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H ... "Direction" -> "Counterclockwise"], Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, "Direction" -> "Counterclockwise"], Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Clockwise"]}}], MoleculePattern[{"C", "O", "H"}, {Bond[{1, 2}], Bond[{2, 3}]}], All]

スコープ  (4)

原子記号の文字列をパターンとして使う：

Wolfram Language code: FindMoleculeSubstructure[Molecule[{"O", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 3}, "Single"]}, {}], "O"]
Wolfram Language code: FindMoleculeSubstructure[Molecule[{"O", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 3}, "Single"]}, {}], "H", All]

原子記号の電荷または質量数を示す：

Wolfram Language code: m = Molecule[{Atom["C"], Atom["C", "MassNumber" -> 14], Atom["O"], Atom["O", "FormalCharge" -> -1], Atom["H"], Atom["H"], Atom["H"]}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Double"], Bond[{2, 4}, "Single"], Bond[{1, 5}, "Single"], Bond[{1, 6}, "Single"], Bond[{1, 7}, "Single"]}];
Wolfram Language code: FindMoleculeSubstructure[m, Atom["O", "FormalCharge" -> -1]]
Wolfram Language code: FindMoleculeSubstructure[m, Atom["C", "MassNumber" -> 14]]

Atomを使ってより一般的なパターンを作る．荷電した全原子を求める：

Wolfram Language code: m = Molecule[Entity["Chemical", "Methyl4Nitrobutyrate"]];
Wolfram Language code: FindMoleculeSubstructure[m, Atom["FormalCharge" -> Except[0]], All]

正電荷を持つ原子を求める：

Wolfram Language code: FindMoleculeSubstructure[m, Atom["FormalCharge" -> GreaterThan[0]], All]

負電荷を持つ原子を求める：

Wolfram Language code: FindMoleculeSubstructure[m, Atom["FormalCharge" -> LessEqualThan[-1]], All]

Bondを使って任意の二重結合のパターンを定義する：

Wolfram Language code: m = Molecule["2-[[(1E,4E)-1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-ylidene]amino]guanidine"]
Wolfram Language code: FindMoleculeSubstructure[m, Bond[_, "Double"], All]

窒素原子との二重結合のみを求める：

Wolfram Language code: FindMoleculeSubstructure[m, Bond[{"N", _}, "Double"], All]

荷電原子との二重結合を求める：

Wolfram Language code: FindMoleculeSubstructure[m, Bond[{Atom["FormalCharge" -> Except[0]], _}, "Double"], All]

オプション  (3)

IgnoreStereochemistry  (1)

デフォルトで，立体異性体は一致しない：

Wolfram Language code: FindMoleculeSubstructure[Molecule["l-alanine"], MoleculePattern["C[C@@H](N)C(=O)O"]]

IgnoreStereochemistryTrueを使って肯定的な一致を得る：

Wolfram Language code: FindMoleculeSubstructure[Molecule["l-alanine"], MoleculePattern["C[C@@H](N)C(=O)O"], IgnoreStereochemistry -> True]

IncludeHydrogens  (1)

デフォルトで，下部構造のマッチングは，パターンに明示的な水素原子が含まれていない限り，水素を抑制した分子のグラフを使って行われる：

Wolfram Language code: FindMoleculeSubstructure[Molecule[{"C", "C", "C", "Cl"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 4}, "Single"]}, {}], Bond[{"C", "H"}, "Single"], All]

パターンが複雑な場合，水素とのマッチングの中には見逃されるものがあるだろう．以下の例は炭素原子が水素原子または塩素原子と結合するパターンだが，C-Cl結合しか見付けられない：

Wolfram Language code: FindMoleculeSubstructure[Molecule[{"C", "C", "C", "Cl"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 4}, "Single"]}, {}], Bond[{"C", Atom["AtomicNumber" -> (1 | 17)]}, "Single"], All]

オプションIncludeHydrogensTrueを使って水パターンマッチングの目的のために水素原子が明示的なものとして扱われるようにする：

Wolfram Language code: FindMoleculeSubstructure[Molecule[{"C", "C", "C", "Cl"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 4}, "Single"]}, {}], Bond[{"C", Atom["AtomicNumber" -> (1 | 17)]}, "Single"], All, IncludeHydrogens -> True]

Overlaps  (1)

デフォルトで，下部構造のマッチングは原子の同じ集合に対する複数のマッチングを削除するようになっている：

Wolfram Language code: FindMoleculeSubstructure[Molecule["hexane"], MoleculePattern["CCCCC"], All]

オプションOverlapsTrueを使ってパターンと分子の間の可能なすべてのマッチングを求める：

Wolfram Language code: FindMoleculeSubstructure[Molecule["hexane"], MoleculePattern["CCCCC"], All, Overlaps -> True]

アプリケーション  (1)

タンパク質のN末端に窒素とカルボニル炭素を配置する関数を記述する：

Wolfram Language code: nterminus[mol_] := Module[ {patt, atomsOfInterest = {1, 3}}, patt = MoleculePattern[{Atom["N", "HydrogenCount" -> 2], Atom["C", "OrbitalHybridization" -> "SP3"], Atom["C"], Atom["O"], Atom["O" | "N"]}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{3, 4}, "Double"], Bond[{3, 5}, "Single"]}]; DeleteMissing[AssociationThread[{"amine", "carbonyl"}, Lookup[First[FindMoleculeSubstructure[mol, patt], {}], atomsOfInterest]]] ]

この関数をペプチドに適用する：

Wolfram Language code: peptide = BioSequence["Peptide", "VGSA"]; nterminus[peptide]

2Dプロットで原子をハイライトする：

Wolfram Language code: MoleculePlot[peptide, %]
Wolfram Research (2019), FindMoleculeSubstructure, Wolfram言語関数， https://reference.wolfram.com/language/ref/FindMoleculeSubstructure.html.

テキスト

Wolfram Research (2019), FindMoleculeSubstructure, Wolfram言語関数， https://reference.wolfram.com/language/ref/FindMoleculeSubstructure.html.

CMS

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

APA

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

BibTeX

@misc{reference.wolfram_2026_findmoleculesubstructure, author="Wolfram Research", title="{FindMoleculeSubstructure}", year="2019", howpublished="\url{https://reference.wolfram.com/language/ref/FindMoleculeSubstructure.html}", note=[Accessed: 01-November-2026]}

BibLaTeX

@online{reference.wolfram_2026_findmoleculesubstructure, organization={Wolfram Research}, title={FindMoleculeSubstructure}, year={2019}, url={https://reference.wolfram.com/language/ref/FindMoleculeSubstructure.html}, note=[Accessed: 01-November-2026]}