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MoleculeSubstructureCount[mol,patt]

patt が mol の部分構造に現れる回数を与える．

MoleculeSubstructureCount[patt]

分子に適用可能なMoleculeSubstructureCountの演算子形を表す．

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

MoleculeSubstructureCount

MoleculeSubstructureCount[mol,patt]

patt が mol の部分構造に現れる回数を与える．

MoleculeSubstructureCount[patt]

分子に適用可能なMoleculeSubstructureCountの演算子形を表す．

詳細とオプション

  • patt は以下の形式の一つでなければならない．
  • MoleculePattern[…]分子パターン
    Atom[…]単一の原子のパターン
    Bond[{a1,a2}]指定されたパターンを持つ原子間の結合
  • デフォルトで，部分構造の一致は，同じ原子集合への複数の一致を除くために削除される．オプションOverlapsTrueを使うとこの機能が無効にできる．
  • MoleculeSubstructureCountは，以下のオプションを取る．
  • IgnoreStereochemistry False立体化学を無視するかどうか
    IncludeHydrogens Automatic水素原子を含めるかどうか
    Overlaps False重複するマッチを含めるかどうか

例題

すべて開く すべて閉じる

例  (3)

分子に含まれるすべてのカルボン酸基を数える：

Wolfram Language code: MoleculeSubstructureCount[Molecule[{"O", "C", "O", "C", "C", "C", "C", "O", "O", "N", "N", "H", "H", "H", "H"}, {Bond[{1, 2}, "Double"], Bond[{2, 3}, "Single"], Bond[{2, 4}, "Single"], Bond[{4, 5}, "Aromatic"], Bond[{5, 6}, "Aromatic"], Bond[{6, 7}, "Single"], Bond[{7, 8}, "Double"], Bond[{7, 9}, "Single"], Bond[{6, 10}, "Aromatic"], Bond[{10, 11}, "Aromatic"], Bond[{11, 4}, "Aromatic"], Bond[{3, 12}, "Single"], Bond[{5, 13}, "Single"], Bond[{9, 14}, "Single"], Bond[{10, 15}, "Single"]}, {}], MoleculePattern["C(=O)[OH]"]]

酸性基を可視化する：

Wolfram Language code: MoleculePlot[Molecule[{"O", "C", "O", "C", "C", "C", "C", "O", "O", "N", "N", "H", "H", "H", "H"}, {Bond[{1, 2}, "Double"], Bond[{2, 3}, "Single"], Bond[{2, 4}, "Single"], Bond[{4, 5}, "Aromatic"], Bond[{5, 6}, "Aromatic"], Bond[{6, 7}, "Single"], Bond[{7, 8}, "Double"], Bond[{7, 9}, "Single"], Bond[{6, 10}, "Aromatic"], Bond[{10, 11}, "Aromatic"], Bond[{11, 4}, "Aromatic"], Bond[{3, 12}, "Single"], Bond[{5, 13}, "Single"], Bond[{9, 14}, "Single"], Bond[{10, 15}, "Single"]}, {}], MoleculePattern["C(=O)[OH]"]]

窒素原子に隣接するカルボニルを数える：

Wolfram Language code: MoleculeSubstructureCount[Molecule[{"C", "N", "C", "O", "C", "C", "N", "C", "N", "C", "N", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Aromatic"], Bond[{3, 4}, "Double"], Bond[{3, 5}, "Aromatic"], Bond[{5, 6 ... ], Bond[{1, 16}, "Single"], Bond[{1, 17}, "Single"], Bond[{8, 18}, "Single"], Bond[{10, 19}, "Single"], Bond[{10, 20}, "Single"], Bond[{10, 21}, "Single"], Bond[{12, 22}, "Single"], Bond[{12, 23}, "Single"], Bond[{12, 24}, "Single"]}, {}], MoleculePattern[{"N", "C", "O"}, {Bond[{1, 2}, "Single" | "Aromatic"], Bond[{2, 3}, "Double"]}]]

演算子形を使う：

Wolfram Language code: MoleculeSubstructureCount[MoleculePattern["CNC"]] /@ {Molecule[{"C", "C", "C", "C", "C", "C", "N", "C", "C", "O", Atom["C", "HydrogenCount" -> 1], Atom["C", "HydrogenCount" -> 1], Atom["N", "FormalCharge" -> 1, "UnpairedElectronCount" -> 1], "C", Atom["C", "HydrogenCount" -> 1], Atom["O", "Forma ... , Association["StereoType" -> "DoubleBond", "StereoBond" -> {8, 9}, "Value" -> "Opposite", "Ligands" -> {7, 10}], Association["StereoType" -> "DoubleBond", "StereoBond" -> {46, 47}, "Value" -> "Together", "Ligands" -> {51, 48}]}}], Molecule[{"O", Atom["C", "HydrogenCount" -> 1], Atom["C", "HydrogenCount" -> 1], "O", "P", "O", "O", "O", Atom["C", "HydrogenCount" -> 1], "O", Atom["C", "HydrogenCount" -> 1], "N", "C", "N", Atom["C", "HydrogenCount" -> 1], Atom["C", "Hydrog ... n" -> "Counterclockwise"], Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Counterclockwise"], Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 25, "Direction" -> "Counterclockwise"]}}], Molecule[{"O", "C", "N", "C", "C", "Cl", "C", "C", "C", "C", "Cl", "N", "C", "N", "C", "C", "N", "C", Atom["C", "HydrogenCount" -> 1], "C", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "F", "C", "C", "C", "C", "C", "C", "F ... , Bond[{10, 4}, "Aromatic"], Bond[{19, 14}, "Single"], Bond[{33, 28}, "Aromatic"], Bond[{40, 35}, "Aromatic"]}, {StereochemistryElements -> {Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 19, "Direction" -> "Clockwise"]}}]}

スコープ  (2)

ExternalIdentifierから分子を作り，含まれる炭素・酸素結合の数を求める：

Wolfram Language code: MoleculeSubstructureCount[ Molecule[ExternalIdentifier["WikidataID", "Q27269295", <|"Label" -> "detorubicin", "Description" -> "chemical compound"|>]], Bond[{"C", "O"}] ]

最も多くのハロゲン原子を持つ分子を3つ求める：

Wolfram Language code: TakeLargestBy[Molecule /@ IconizedObject[«list of 20 SMILES strings»], MoleculeSubstructureCount[Atom["Cl" | "F" | "Br" | "I"]], 3]

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: MoleculeSubstructureCount[Molecule["l-alanine"], MoleculePattern["C[C@@H](N)C(=O)O"]]

IgnoreStereochemistryTrueを使って正の一致を取得する：

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

IncludeHydrogens  (1)

デフォルトで，パターンに明示的な水素原子が含まれていない限り，部分構造マッチングは分子の水素省略グラフを用いて実行される：

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

より複雑なパターンについては，水素の一致の一部が見落とされる．以下の例では，パターンは水素原子または塩素原子のいずれかに結合した炭素原子に対するものであるが，C-Cl結合しか見付からない：

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

パターンマッチングの目的において水素が明示的に扱われることを確実にしたければ，オプション IncludeHydrogensTrueを用いる：

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

Overlaps  (1)

デフォルトで，ベンゼンは6つの炭素・炭素結合を持つ：

Wolfram Language code: MoleculeSubstructureCount[Molecule["benzene"], Bond[{"C", "C"}, _]]

デフォルトで，部分構造の一致は，同じ原子集合への複数の一致を除くために削除される．オプションOverlapsTrueを使うと各一致を別々に数えることができる：

Wolfram Language code: MoleculeSubstructureCount[Molecule["benzene"], Bond[{"C", "C"}, _], Overlaps -> True]

アプリケーション  (1)

アミノ酸のリスト：

Wolfram Language code: aalist = EntityList[EntityClass["Chemical", "AminoAcids"]]

カルボキシル基のためのパターンを作成する：

Wolfram Language code: carboxylPattern = MoleculePattern["C(=O)[OH]"]

2つのカルボキシル基を含むすべてのアミノ酸を選択する：

Wolfram Language code: Select[aalist, MoleculeSubstructureCount[#, carboxylPattern] === 2&]

選択した分子を，カルボキシル基をハイライトした状態で表示する：

Wolfram Language code: MoleculePlot[#, carboxylPattern]& /@ %
Wolfram Research (2021), MoleculeSubstructureCount, Wolfram言語関数， https://reference.wolfram.com/language/ref/MoleculeSubstructureCount.html.

テキスト

Wolfram Research (2021), MoleculeSubstructureCount, Wolfram言語関数， https://reference.wolfram.com/language/ref/MoleculeSubstructureCount.html.

CMS

Wolfram Language. 2021. "MoleculeSubstructureCount." Wolfram Language & System Documentation Center. Wolfram Research. https://reference.wolfram.com/language/ref/MoleculeSubstructureCount.html.

APA

Wolfram Language. (2021). MoleculeSubstructureCount. Wolfram Language & System Documentation Center. Retrieved from https://reference.wolfram.com/language/ref/MoleculeSubstructureCount.html

BibTeX

@misc{reference.wolfram_2026_moleculesubstructurecount, author="Wolfram Research", title="{MoleculeSubstructureCount}", year="2021", howpublished="\url{https://reference.wolfram.com/language/ref/MoleculeSubstructureCount.html}", note=[Accessed: 08-November-2026]}

BibLaTeX

@online{reference.wolfram_2026_moleculesubstructurecount, organization={Wolfram Research}, title={MoleculeSubstructureCount}, year={2021}, url={https://reference.wolfram.com/language/ref/MoleculeSubstructureCount.html}, note=[Accessed: 08-November-2026]}