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AtomCount[mol]

给出 mol 表示的分子中原子的个数.

AtomCount[mol,patt]

给出分子 mol 中与原子模式 patt 匹配的原子的数量.

更多信息和选项
Details and Options Details and Options
范例  
基本范例  
选项  
IncludeHydrogens  
属性和关系  
参见
相关指南
历史
按以下格式引用：

AtomCount

AtomCount[mol]

给出 mol 表示的分子中原子的个数.

AtomCount[mol,patt]

给出分子 mol 中与原子模式 patt 匹配的原子的数量.

更多信息和选项

  • patt 的可能的形式有：
  • sym原子符号为 sym 的原子
    Atom[rules]具有 rules 描述的属性的原子
    MoleculePattern["smarts"]与 SMARTS 字符串 "smarts" 匹配的原子
    patt1|patt2|…与任一 patti 匹配的原子
  • 如果使用默认设置 IncludeHydrogensAll，AtomCount 将包括隐式氢原子. 用 IncludeHydrogens"ExplicitOnly" 去除这些原子.

范例

打开所有单元 关闭所有单元

基本范例  (2)

计算苯酚中原子的个数：

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

计算碳原子的个数：

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

计算非碳原子的个数：

Wolfram Language code: AtomCount[Molecule[{"O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Aromatic"], Bond[{3, 4}, "Aromatic"], Bond[{4, 5}, "Aromatic"], Bond[{5, 6}, "Aromatic"], Bond[{6, 7}, "Aromatic"], Bond[{7, 2}, "Aromatic"], Bond[{1, 8}, "Single"], Bond[{3, 9}, "Single"], Bond[{4, 10}, "Single"], Bond[{5, 11}, "Single"], Bond[{6, 12}, "Single"], Bond[{7, 13}, "Single"]}, {}], Atom[Except["C"]]]

只连接一个氢，计算碳原子的个数：

Wolfram Language code: AtomCount[Molecule[{"O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{2, 3}, "Aromatic"], Bond[{3, 4}, "Aromatic"], Bond[{4, 5}, "Aromatic"], Bond[{5, 6}, "Aromatic"], Bond[{6, 7}, "Aromatic"], Bond[{7, 2}, "Aromatic"], Bond[{1, 8}, "Single"], Bond[{3, 9}, "Single"], Bond[{4, 10}, "Single"], Bond[{5, 11}, "Single"], Bond[{6, 12}, "Single"], Bond[{7, 13}, "Single"]}, {}], Atom["C", "HydrogenCount" -> 1]]

计算环内氮原子的个数：

Wolfram Language code: AtomCount[Molecule["7-isothiocyanatoacridine"], Atom["N", "RingAtomQ" -> True]]

用 MoleculePlot 突出显示环内的氮原子：

Wolfram Language code: MoleculePlot[Molecule["7-isothiocyanatoacridine"], Atom["N", "RingAtomQ" -> True]]

选项  (1)

IncludeHydrogens  (1)

默认情况下，AtomCount 将包括所有原子：

Wolfram Language code: mol = Molecule["CCOCCOCCOCCOCCOCCOCC"]
Wolfram Language code: AtomCount[mol]

用 IncludeHydrogensNone 去除占原子大多数的氢原子：

Wolfram Language code: AtomCount[mol, IncludeHydrogens -> None]

这相当于使用去除氢原子的模式：

Wolfram Language code: % === AtomCount[mol, Except["H"]]

属性和关系  (1)

因为 Molecule 将尝试用氢原子填充化合价，即使氢原子不在原始分子表达式中，统计时也会将氢原子包括在内：

Wolfram Language code: m = Molecule[{"C"}, {}]; AtomCount[m]

要想去除隐式氢原子，可使用：

Wolfram Language code: AtomCount[m, IncludeHydrogens -> "ExplicitOnly"]

或者，为了阻止氢原子出现，使用 Molecule 的选项 ValenceFillingNone：

Wolfram Language code: m2 = Molecule[{"C"}, {}, ValenceFilling -> None]

所得分子只包含一个含有不成对电子的原子：

Wolfram Language code: AtomCount[m2]
Wolfram Research (2019)，AtomCount，Wolfram 语言函数，https://reference.wolfram.com/language/ref/AtomCount.html （更新于 2020 年）.

文本

Wolfram Research (2019)，AtomCount，Wolfram 语言函数，https://reference.wolfram.com/language/ref/AtomCount.html （更新于 2020 年）.

CMS

Wolfram 语言. 2019. "AtomCount." Wolfram 语言与系统参考资料中心. Wolfram Research. 最新版本 2020. https://reference.wolfram.com/language/ref/AtomCount.html.

APA

Wolfram 语言. (2019). AtomCount. Wolfram 语言与系统参考资料中心. 追溯自 https://reference.wolfram.com/language/ref/AtomCount.html 年

BibTeX

@misc{reference.wolfram_2026_atomcount, author="Wolfram Research", title="{AtomCount}", year="2020", howpublished="\url{https://reference.wolfram.com/language/ref/AtomCount.html}", note=[Accessed: 10-August-2026]}

BibLaTeX

@online{reference.wolfram_2026_atomcount, organization={Wolfram Research}, title={AtomCount}, year={2020}, url={https://reference.wolfram.com/language/ref/AtomCount.html}, note=[Accessed: 10-August-2026]}