比较两个对映体: Wolfram语言 11 的新功能

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比较两个对映体

化学成分具有定性特征，即使是最小的变化也会表现出不同的特性. 应用 Wolfram 语言，您可以访问 PubChem 数据，对这些特征一探究竟.

首先，连接到 PubChem API.

In[1]:=

pubchem = ServiceConnect["PubChem"]

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我们以维克斯鼻塞吸入剂（Vicks inhaler）和甲基苯丙胺（Metamphetamine）（即冰毒）为例，这是两种为人熟知却又令人诧异地相互关联的物质.

In[2]:=

compounds = 
 pubchem["CompoundProperties", "Name" -> {"Vicks Inhaler", "Meth"}, 
  "Property" -> {"MolecularFormula", "IUPACName"}]

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检索并比较其三维结构.

In[3]:=

{vicksid, methid} = Normal[compounds[All, "CompoundID"]];
Row[{pubchem["CompoundSDF", "CompoundID" -> vicksid]["Graphics3D", 1],
   pubchem["CompoundSDF", "CompoundID" -> methid]["Graphics3D", 1]}]

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虽然它们看起来是一样的，但是通过绘制它们的键合结构，我们可以看到其中一个是另一个的镜像，从而证实，他们确实是对映体.

显示完整的 Wolfram 语言输入

In[4]:=

{edgerule1, edgetype1, vertextype1} = 
  Flatten[Values[
    Normal[pubchem["CompoundSDF", 
       "CompoundID" -> vicksid][{"EdgeRules", "EdgeTypes", 
       "VertexTypes"}]]], 1];
vertexcoord1 = 
  Thread[Rule[Range[1, Length[#]], #]] &@
   Flatten[Normal[
     pubchem["CompoundSDF", "CompoundID" -> vicksid][
      "VertexCoordinates"]], 1];
{edgerule2, edgetype2, vertextype2} = 
  Flatten[Values[
    Normal[pubchem["CompoundSDF", 
       "CompoundID" -> methid][{"EdgeRules", "EdgeTypes", 
       "VertexTypes"}]]], 1];
vertexcoord2 = 
  Thread[Rule[Range[1, Length[#]], #]] &@
   Flatten[Normal[
     pubchem["CompoundSDF", "CompoundID" -> methid][
      "VertexCoordinates"]], 1];
normal[{x_, y_}] := 2.5*{-y, x}/Norm[{x, y}];
(Block[{name = #name, edgerule = #edgerules, vertextype = #vertextype,
       vertexcoord = #vertexcoord, edgetype = #edgetype}, 
     name -> GraphPlot[edgerule, 
       VertexRenderingFunction -> (Text[
           Style[vertextype[[#2]], Bold], #1, Background -> White] &),
        VertexCoordinateRules -> vertexcoord, 
       EdgeRenderingFunction -> (Switch[
           Extract[edgetype, 
            Position[
             edgerule, (Rule @@ #) &@#2]], {"Single"}, {Purple, 
            Line[#1]}, {"Double"}, 
           norm = normal[First[#1] - Last[#1]]; {Orange, 
            Thickness[0.005], 
            Line[{First[#1] + norm, Last[#1] + norm}], 
            Line[{First[#1] - norm, Last[#1] - norm}]}] &), 
       ImageSize -> 200]] & /@ {<|"name" -> "Vicks Inhaler", 
     "edgerules" -> edgerule1, "edgetype" -> edgetype1, 
     "vertextype" -> vertextype1, "vertexcoord" -> vertexcoord1|>, <|
     "name" -> "Methamphetamine", "edgerules" -> edgerule2, 
     "edgetype" -> edgetype2, "vertextype" -> vertextype2, 
     "vertexcoord" -> vertexcoord2|>}) // Dataset

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Wolfram 语言™

比较两个对映体

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