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MoleculeMaximumCommonSubstructure[{mol1,mol2,…}]

返回一个可以表示输入分子的最大公共子结构的分子模式.

MoleculeMaximumCommonSubstructure[{mol1,mol2,…},params]

使用 params 计算原子和键之间的等价.

更多信息和选项
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MoleculeMaximumCommonSubstructure

MoleculeMaximumCommonSubstructure[{mol1,mol2,…}]

返回一个可以表示输入分子的最大公共子结构的分子模式.

MoleculeMaximumCommonSubstructure[{mol1,mol2,…},params]

使用 params 计算原子和键之间的等价.

更多信息和选项

范例

打开所有单元 关闭所有单元

基本范例  (3)

找到三个分子的最大共有子结构：

Wolfram Language code: MoleculeMaximumCommonSubstructure[{Molecule["adenosine"], Molecule["adenosine triphosphate"], Molecule["1,2-dichloropurine"]}]

在其位置上高亮这个结构：

Wolfram Language code: GraphicsRow[MoleculePlot[#, %, ImageSize -> Small]& /@ {Molecule["adenosine"], Molecule["adenosine triphosphate"], Molecule["1,2-dichloropurine"]}]

找到两个较短的直线型分子之间的最大公共结构：

Wolfram Language code: MoleculeMaximumCommonSubstructure[{Molecule[{"C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{3, 4}, "Single"], Bond[{1, 5}, "Single"], Bond[{1, 6}, "Single"], Bond[{1, 7}, "Single"], Bond[{2, 8}, "Single"], Bond[{2, 9}, "Single"], Bond[{3, 10}, "Single"], Bond[{3, 11}, "Single"], Bond[{4, 12}, "Single"], Bond[{4, 13}, "Single"], Bond[{4, 14}, "Single"]}, {}], Molecule[{"C", "C", "N", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{3, 4}, "Single"], Bond[{1, 5}, "Single"], Bond[{1, 6}, "Single"], Bond[{1, 7}, "Single"], Bond[{2, 8}, "Single"], Bond[{2, 9}, "Single"], Bond[{3, 10}, "Single"], Bond[{4, 11}, "Single"], Bond[{4, 12}, "Single"], Bond[{4, 13}, "Single"]}, {}]}]

通过将匹配参数的条件放松，即不去看原子数，该结构的尺寸会增加：

Wolfram Language code: MoleculeMaximumCommonSubstructure[{Molecule[{"C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{3, 4}, "Single"], Bond[{1, 5}, "Single"], Bond[{1, 6}, "Single"], Bond[{1, 7}, "Single"], Bond[{2, 8}, "Single"], Bond[{2, 9}, "Single"], Bond[{3, 10}, "Single"], Bond[{3, 11}, "Single"], Bond[{4, 12}, "Single"], Bond[{4, 13}, "Single"], Bond[{4, 14}, "Single"]}, {}], Molecule[{"C", "C", "N", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{3, 4}, "Single"], Bond[{1, 5}, "Single"], Bond[{1, 6}, "Single"], Bond[{1, 7}, "Single"], Bond[{2, 8}, "Single"], Bond[{2, 9}, "Single"], Bond[{3, 10}, "Single"], Bond[{4, 11}, "Single"], Bond[{4, 12}, "Single"], Bond[{4, 13}, "Single"]}, {}]}, None]

在一组中等大小的分子中找到最大的共有子结构：

Wolfram Language code: mols = Molecule /@ {"Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(O)c3)nc21", "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(F)cc3)nc21", "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)nc21", "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCl)cc3)nc21", "Cn1c2nc(Nc3ccc(NC(=O)CCN)cc3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O", "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(COCC(O)CO)c3)nc21", "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O)cc3)nc21", "CC(=O)Nc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1", "Cn1c2nc(Nc3ccc(N)cc3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O"};
Wolfram Language code: mcs = MoleculeMaximumCommonSubstructure[mols]

展示高亮的公共子结构：

Wolfram Language code: GraphicsGrid[Partition[MoleculePlot[#, mcs, ImageSize -> Small]& /@ mols, 3]]

范围  (7)

默认情况下，原子必须有相同的原子数来匹配，所以氧原子和碳原子不匹配：

Wolfram Language code: MoleculeMaximumCommonSubstructure[ {Molecule[{"C", "C", "C", "C", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{3, 4}, "Single"], Bond[{4, 5}, "Single"], Bond[{5, 6}, "Single"], Bond[ ... ingle"], Bond[{3, 13}, "Single"], Bond[{3, 14}, "Single"], Bond[{4, 15}, "Single"], Bond[{4, 16}, "Single"], Bond[{6, 17}, "Single"], Bond[{6, 18}, "Single"], Bond[{7, 19}, "Single"], Bond[{7, 20}, "Single"], Bond[{7, 21}, "Single"]}, {}], Molecule[{"C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{3, 4}, "Single"], Bond[{4, 5}, "Single"], Bond ... ingle"], Bond[{5, 18}, "Single"], Bond[{5, 19}, "Single"], Bond[{6, 20}, "Single"], Bond[{6, 21}, "Single"], Bond[{7, 22}, "Single"], Bond[{7, 23}, "Single"], Bond[{8, 24}, "Single"], Bond[{8, 25}, "Single"], Bond[{8, 26}, "Single"]}, {}]}]

移除这个限制可以得到更大的子结构：

Wolfram Language code: MoleculeMaximumCommonSubstructure[ {Molecule["butyl pentyl ether"], Molecule["octane"]}, None]

在比较原子的时候，默认情况下不考虑形式电荷，所以两性分子和甘氨酸的规范形式是匹配的：

Wolfram Language code: MoleculeMaximumCommonSubstructure[ {Molecule["NCC(=O)O"], Molecule["[NH3+]CC(=O)[O-]"]}]

将 "FormalCharge" 和原子以及键类型包含进去会使得模式的条件更加严苛：

Wolfram Language code: MoleculeMaximumCommonSubstructure[ {Molecule["NCC(=O)O"], Molecule["[NH3+]CC(=O)[O-]"]}, {Automatic, "FormalCharge"}]

将 "Valence" 条件包括进去可控制三价磷和五价磷是否匹配：

Wolfram Language code: MoleculeMaximumCommonSubstructure[{Molecule[{"N", "P", "O", "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"], Bond[{6, 7}, "Aromatic"], Bond[{7, 8}, "Aromatic"], Bond[{8, 9}, "Aromatic"], Bond[{9, 4}, "Aromatic"]}, {}], Molecule[{"N", "P", "O", "O", "C", "C", "C", "C", "C", "C", "N"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Double"], Bond[{2, 4}, "Single"], Bond[{4, 5}, "Single"], Bond[{5, 6}, "Aromatic"], Bond[{6, 7}, "Aromatic"], Bond[{7, 8}, "Aromatic"], Bond[{8, 9}, "Aromatic"], Bond[{9, 10}, "Aromatic"], Bond[{2, 11}, "Single"], Bond[{10, 5}, "Aromatic"]}, {}]}, #]& /@ {Automatic, {Automatic, "Valence"}}

默认情况下，环中的原子会匹配直链中的原子：

Wolfram Language code: MoleculeMaximumCommonSubstructure[{Molecule[{"C", "C", "C", "C", "O", "C", "C", "O", "C", "C"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{3, 4}, "Single"], Bond[{4, 5}, "Single"], Bond[{4, 6}, "Single"], Bond[{6, 7}, "Single"], Bond[{7, 8}, "Single"], Bond[{8, 9}, "Single"], Bond[{9, 10}, "Single"], Bond[{7, 1}, "Single"]}, {}], Molecule[{"O", "C", "C", "C", "O", "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"]}, {}]}]

使用 "RingAtomQ" 以便只匹配环状原子：

Wolfram Language code: MoleculeMaximumCommonSubstructure[{Molecule[{"C", "C", "C", "C", "O", "C", "C", "O", "C", "C"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{3, 4}, "Single"], Bond[{4, 5}, "Single"], Bond[{4, 6}, "Single"], Bond[{6, 7}, "Single"], Bond[{7, 8}, "Single"], Bond[{8, 9}, "Single"], Bond[{9, 10}, "Single"], Bond[{7, 1}, "Single"]}, {}], Molecule[{"O", "C", "C", "C", "O", "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"]}, {}]}, "RingAtomQ"]

这两个原子都包括了两个由单键连接的环戊烷环：

Wolfram Language code: MoleculeMaximumCommonSubstructure[{Molecule[{"C", "C", "F", "C", "C", "C", "C", "C", "Cl", "C", "C", "C"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 4}, "Single"], Bond[{4, 5}, "Single"], Bond[{5, 6}, "Single"], Bond[{6, 7}, "Single"], Bond[{7, 8}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 10}, "Single"], Bond[{10, 11}, "Single"], Bond[{5, 12}, "Single"], Bond[{12, 1}, "Single"], Bond[{11, 6}, "Single"]}, {}], Molecule[{"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}, "Single"], Bond[{5, 6}, "Single"], Bond[{6, 7}, "Single"], Bond[{7, 8}, "Single"], Bon ... 03002121448516846}, {-0.02039156198501587, 0.769090805053711}, {0.4682856750488281, 1.639783172607422}, {3.1709222412109375, 1.6325144958496094}, {2.4757041931152344, 0.04856730461120606}, {3.2771063232421875, 0.6410812377929688}}}]}]

当使用 "RingBondQ" 时，由于连接键成为第二个分子中更大环的一部分，所以该连接键不再匹配：

Wolfram Language code: MoleculeMaximumCommonSubstructure[{Molecule[{"C", "C", "F", "C", "C", "C", "C", "C", "Cl", "C", "C", "C"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Single"], Bond[{2, 4}, "Single"], Bond[{4, 5}, "Single"], Bond[{5, 6}, "Single"], Bond[{6, 7}, "Single"], Bond[{7, 8}, "Single"], Bond[{8, 9}, "Single"], Bond[{8, 10}, "Single"], Bond[{10, 11}, "Single"], Bond[{5, 12}, "Single"], Bond[{12, 1}, "Single"], Bond[{11, 6}, "Single"]}, {}], Molecule[{"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}, "Single"], Bond[{5, 6}, "Single"], Bond[{6, 7}, "Single"], Bond[{7, 8}, "Single"], Bon ... 03002121448516846}, {-0.02039156198501587, 0.769090805053711}, {0.4682856750488281, 1.639783172607422}, {3.1709222412109375, 1.6325144958496094}, {2.4757041931152344, 0.04856730461120606}, {3.2771063232421875, 0.6410812377929688}}}]}, "RingBondQ"]

将原子手性包括进来可以限制两个对映异构体的匹配：

Wolfram Language code: MoleculeMaximumCommonSubstructure[{Molecule["l-alanine"], Molecule["d-alanine"]}, #]& /@ {Automatic, {Automatic, "AtomChirality"}}

默认情况下，部分环可以被包括在公共子结构中：

Wolfram Language code: mols = Molecule /@ {"c1cc2ccccc2s1", "c1cc2ccccc2o1"} MoleculePlot[#, MoleculeMaximumCommonSubstructure[mols]]& /@ mols

使用 "CompleteRings" 参数可指定仅允许完整环的匹配：

Wolfram Language code: MoleculePlot[#, MoleculeMaximumCommonSubstructure[mols, {Automatic, "CompleteRings"}]]& /@ mols

选项  (1)

TimeConstraint  (1)

计算两个分子的 MCS 可能要花费很长时间：

Wolfram Language code: {m1, m2} = {Molecule[{"O", "C", "C", "O", "C", "O", "C", "O", Atom["C", "HydrogenCount" -> 1], "C", Atom["C", "HydrogenCount" -> 1], "C", "C", "C", Atom["C", "HydrogenCount" -> 1], "O", "C", Atom["C", "HydrogenCount" -> 1], "C", "C", "C", "C", "C", "C", ... Direction" -> "Counterclockwise"], Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, "Direction" -> "Clockwise"], Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 22, "Direction" -> "Counterclockwise"]}}], Molecule[{"C", "C", "C", "C", "C", "C", "C", "C", "C", Atom["C", "HydrogenCount" -> 1], "O", "C", "C", "C", "C", "O", "C", "O", "C", "C", Atom["C", "HydrogenCount" -> 1], "C", "C", "C", "O", Atom["C", "HydrogenCount" -> 1], "C", "C", "O", "C" ... irection" -> "Clockwise"], Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 21, "Direction" -> "Counterclockwise"], Association["StereoType" -> "Tetrahedral", "ChiralCenter" -> 26, "Direction" -> "Counterclockwise"]}}]}; MoleculeMaximumCommonSubstructure[{m1, m2}]//AbsoluteTiming

通过对时间进行限制，通常可以找到近似的 MCS：

Wolfram Language code: MoleculeMaximumCommonSubstructure[{m1, m2}, TimeConstraint -> 1]

应用  (2)

找到一系列合成阿片类镇痛剂之间的共有子结构：

Wolfram Language code: mp = MoleculeMaximumCommonSubstructure[{Entity["Chemical", "Pethidine"], Entity["Chemical", "Methadone"], Entity["Chemical", "Pentazocine"], Entity["Chemical", "Propoxyphene"]}]

通过强调吗啡的亚结构来说明药物化学的“吗啡规则”：

Wolfram Language code: MoleculePlot[Entity["Chemical", "Morphine"], Style[mp, RGBColor[1., 0.8117647058823529, 0.2823529411764706]]]

定义一个函数，根据 MCS 中键的数量计算两个分子之间的相似度：

Wolfram Language code: mcsSimilarity[mol1_, mol2_] := With[{mcs = MoleculeMaximumCommonSubstructure[{mol1, mol2}, TimeConstraint -> 1], bc = BondCount[#, IncludeHydrogens -> None]&}, bc[mcs] / (bc[mol1] + bc[mol2] - bc[mcs])] mcsSimilarity[mol1_][mol2_] := mcsSimilarity[mol1, mol2]

苯酚和苯的 7 个重原子中有 6 个是相同的：

Wolfram Language code: mcsSimilarity[Molecule["benzene"], Molecule["phenol"]]

从随机集合中选择最相似的分子：

Wolfram Language code: TakeLargestBy[Molecule /@ IconizedObject[«200 random SMILES strings»], mcsSimilarity[Molecule[{"F", "C", "C", "C", "C", "C", "C", "S", "O", "O", "N", "C", "C", "C", "C", "C", "N", "N"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Aromatic"], Bond[{3, 4}, "Aromatic"], Bond[{4, 5}, "Aromatic"], Bond[{5, 6}, "Aromatic"], Bond[{6, 7}, ... 12}, "Single"], Bond[{12, 13}, "Aromatic"], Bond[{13, 14}, "Aromatic"], Bond[{14, 15}, "Aromatic"], Bond[{15, 16}, "Aromatic"], Bond[{16, 17}, "Aromatic"], Bond[{16, 18}, "Single"], Bond[{7, 2}, "Aromatic"], Bond[{17, 12}, "Aromatic"]}, {}]], 3]
Wolfram Research (2021)，MoleculeMaximumCommonSubstructure，Wolfram 语言函数，https://reference.wolfram.com/language/ref/MoleculeMaximumCommonSubstructure.html.

文本

Wolfram Research (2021)，MoleculeMaximumCommonSubstructure，Wolfram 语言函数，https://reference.wolfram.com/language/ref/MoleculeMaximumCommonSubstructure.html.

CMS

Wolfram 语言. 2021. "MoleculeMaximumCommonSubstructure." Wolfram 语言与系统参考资料中心. Wolfram Research. https://reference.wolfram.com/language/ref/MoleculeMaximumCommonSubstructure.html.

APA

Wolfram 语言. (2021). MoleculeMaximumCommonSubstructure. Wolfram 语言与系统参考资料中心. 追溯自 https://reference.wolfram.com/language/ref/MoleculeMaximumCommonSubstructure.html 年

BibTeX

@misc{reference.wolfram_2026_moleculemaximumcommonsubstructure, author="Wolfram Research", title="{MoleculeMaximumCommonSubstructure}", year="2021", howpublished="\url{https://reference.wolfram.com/language/ref/MoleculeMaximumCommonSubstructure.html}", note=[Accessed: 17-July-2026]}

BibLaTeX

@online{reference.wolfram_2026_moleculemaximumcommonsubstructure, organization={Wolfram Research}, title={MoleculeMaximumCommonSubstructure}, year={2021}, url={https://reference.wolfram.com/language/ref/MoleculeMaximumCommonSubstructure.html}, note=[Accessed: 17-July-2026]}