Wolfram Computation Meets Knowledge

New in 13: Molecules & Biomolecular Sequences

Two years ago we released Version 12.0 of the Wolfram Language. Here are the updates in molecules and biomolecular sequences since then, including the latest features in 13.0. The contents of this post are compiled from Stephen Wolfram’s Release Announcements for 12.1, 12.2, 12.3 and 13.0.

 

What Is That Molecule? Advances in Chemical Computation (March 2020)

You have an image of a molecular structure diagram, say from a paper. But how can you get the molecule it represents in a computable form? Well, with Version 12.1 all you need do is use MoleculeRecognize:

MoleculeRecognize
&#10005

MoleculeRecognize[CloudGet["https://wolfr.am/L9rL9B2K"]]

It’s the analog of TextRecognize, but for molecules. And what it produces is a Wolfram Language symbolic representation of the molecule. So, for example, you can then generate a 3D structure:

mol = MoleculeRecognize
&#10005

mol = MoleculeRecognize[CloudGet["https://wolfr.am/L9rL9B2K"]];

MoleculePlot3D
&#10005

MoleculePlot3D[mol]

Or you can compute the distribution of torsion angles of the structure:

Histogram
&#10005

Histogram[MoleculeValue[mol, "TorsionAngle"], 360]

You can also connect to the world of external identifiers:

MoleculeValue
&#10005

MoleculeValue[mol, "PubChemCompoundID"]

But what’s really useful about MoleculeRecognize is that it can be used programmatically. Take all the images of chemicals from a paper, “molecule OCR” them—then do things like check whether the molecules are equivalent, or make a word cloud of their 3D structures:

WordCloud
&#10005

WordCloud[
 MoleculePlot3D /@ DeleteDuplicates[MoleculeRecognize[{\!\(\*
GraphicsBox[
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"], {{0, 347.}, {373., 0}}, {0, 255},
ColorFunction->RGBColor,
ImageResolution->72],
BoxForm`ImageTag["Byte", ColorSpace -> "RGB", Interleaving -> True],
Selectable->False],
DefaultBaseStyle->"ImageGraphics",
ImageSize->{57.40625, Automatic},
ImageSizeRaw->{373., 347.},
PlotRange->{{0, 373.}, {0, 347.}}]\), 
     CloudGet["https://wolfr.am/KR7FBcsM"]}], MoleculeEquivalentQ]]

Something else that’s new in 12.1—and a first sign of something big to come—is the ability to import data about molecular orbitals:

Import
&#10005

Import["ExampleData/Pyridinecarbonitrile_MO_25_29.cub", "Graphics3D"]

More in Chemistry (May 2021)

Chemistry is a major new area for Wolfram Language. In Version 12.0 we introduced Molecule as a symbolic representation of a molecule, and we’ve steadily been expanding what can be done with it.

In Version 12.3, for example, there are new properties for Molecule, like "TautomerList" (possible reconfigurations in solution):

&#10005

MoleculePlot /@ Molecule[{"C", 
Atom["C", "HydrogenCount" -> 1], "C", "O", "N", "C", "C", "O", "O", 
    "N"}, {
Bond[{1, 2}, "Single"], 
Bond[{2, 3}, "Single"], 
Bond[{3, 4}, "Double"], 
Bond[{3, 5}, "Single"], 
Bond[{5, 6}, "Single"], 
Bond[{6, 7}, "Single"], 
Bond[{7, 8}, "Double"], 
Bond[{7, 9}, "Single"], 
Bond[{2, 10}, "Single"]}, {StereochemistryElements -> {
Association[
      "StereoType" -> "Tetrahedral", "ChiralCenter" -> 2, "Direction" -> 
       "Clockwise"]}}]["TautomerList"]

There are also convenience functions like MoleculeName:

&#10005

MoleculeName["CCCCCC(CC(CC)C)CCC"]

And, yes, with MoleculeRecognize you can just clip a structure diagram from a publication and find the name of the molecule:

&#10005

MoleculeName[MoleculeRecognize[CloudGet["http://wolfr.am/VAsdfYsh"]]]

Given a collection of molecules, a question one often wants to ask is “What’s in common between these molecules?” In Version 12.3 we now have the function MoleculeMaximumCommonSubstructure, which is the molecular structure analog of LongestCommonSubsequence:

&#10005

mcs = MoleculeMaximumCommonSubstructure[{Molecule[{
    "N", "C", "N", "C", "N", "C", "C", "N", "C", "N", "C", "O", "C", 
     "C", "O", "C", "O", "C", "O", "H", "H", "H", "H", "H", "H", "H", 
     "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, 8}, "Aromatic"], 
Bond[{8, 9}, "Aromatic"], 
Bond[{9, 10}, "Aromatic"], 
Bond[{10, 11}, "Single"], 
Bond[{11, 12}, "Single"], 
Bond[{12, 13}, "Single"], 
Bond[{13, 14}, "Single"], 
Bond[{14, 15}, "Single"], 
Bond[{13, 16}, "Single"], 
Bond[{16, 17}, "Single"], 
Bond[{16, 18}, "Single"], 
Bond[{18, 19}, "Single"], 
Bond[{7, 2}, "Aromatic"], 
Bond[{18, 11}, "Single"], 
Bond[{10, 6}, "Aromatic"], 
Bond[{1, 20}, "Single"], 
Bond[{1, 21}, "Single"], 
Bond[{4, 22}, "Single"], 
Bond[{9, 23}, "Single"], 
Bond[{11, 24}, "Single"], 
Bond[{13, 25}, "Single"], 
Bond[{14, 26}, "Single"], 
Bond[{14, 27}, "Single"], 
Bond[{15, 28}, "Single"], 
Bond[{16, 29}, "Single"], 
Bond[{17, 30}, "Single"], 
Bond[{18, 31}, "Single"], 
Bond[{19, 32}, "Single"]}, {AtomCoordinates -> QuantityArray[
StructuredArray`StructuredData[{32, 3}, {CompressedData["
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"], "Angstroms", {{1}, {
         2}}}]], StereochemistryElements -> {
Association[
       "StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, 
        "Direction" -> "Counterclockwise"], 
Association[
       "StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, 
        "Direction" -> "Counterclockwise"], 
Association[
       "StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, 
        "Direction" -> "Clockwise"], 
Association[
       "StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, 
        "Direction" -> "Clockwise"]}}], 
   Molecule[{
    "N", "C", "N", "C", "N", "C", "C", "N", "C", "N", "C", "O", "C", 
     "C", "O", "P", "O", "O", "O", "P", "O", "O", "O", "P", "O", "O", 
     "O", "C", "O", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", 
     "H", "H", "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, 8}, "Aromatic"], 
Bond[{8, 9}, "Aromatic"], 
Bond[{9, 10}, "Aromatic"], 
Bond[{10, 11}, "Single"], 
Bond[{11, 12}, "Single"], 
Bond[{12, 13}, "Single"], 
Bond[{13, 14}, "Single"], 
Bond[{14, 15}, "Single"], 
Bond[{15, 16}, "Single"], 
Bond[{16, 17}, "Double"], 
Bond[{16, 18}, "Single"], 
Bond[{16, 19}, "Single"], 
Bond[{19, 20}, "Single"], 
Bond[{20, 21}, "Double"], 
Bond[{20, 22}, "Single"], 
Bond[{20, 23}, "Single"], 
Bond[{23, 24}, "Single"], 
Bond[{24, 25}, "Double"], 
Bond[{24, 26}, "Single"], 
Bond[{24, 27}, "Single"], 
Bond[{13, 28}, "Single"], 
Bond[{28, 29}, "Single"], 
Bond[{28, 30}, "Single"], 
Bond[{30, 31}, "Single"], 
Bond[{7, 2}, "Aromatic"], 
Bond[{30, 11}, "Single"], 
Bond[{10, 6}, "Aromatic"], 
Bond[{1, 32}, "Single"], 
Bond[{1, 33}, "Single"], 
Bond[{4, 34}, "Single"], 
Bond[{9, 35}, "Single"], 
Bond[{11, 36}, "Single"], 
Bond[{13, 37}, "Single"], 
Bond[{14, 38}, "Single"], 
Bond[{14, 39}, "Single"], 
Bond[{18, 40}, "Single"], 
Bond[{22, 41}, "Single"], 
Bond[{26, 42}, "Single"], 
Bond[{27, 43}, "Single"], 
Bond[{28, 44}, "Single"], 
Bond[{29, 45}, "Single"], 
Bond[{30, 46}, "Single"], 
Bond[{31, 47}, "Single"]}, {AtomCoordinates -> QuantityArray[
StructuredArray`StructuredData[{47, 3}, {CompressedData["
1:eJwNz3840wkAx/HFWjYts7FfbeO7H36s0eFyeqh98oRzWLK6cJWrEKrVce2u
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Fq29x8dSQwn8D14J2II=
"], "Angstroms", {{1}, {2}}}]], 
     StereochemistryElements -> {
Association[
       "StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, 
        "Direction" -> "Counterclockwise"], 
Association[
       "StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, 
        "Direction" -> "Counterclockwise"], 
Association[
       "StereoType" -> "Tetrahedral", "ChiralCenter" -> 28, 
        "Direction" -> "Clockwise"], 
Association[
       "StereoType" -> "Tetrahedral", "ChiralCenter" -> 30, 
        "Direction" -> "Clockwise"]}}]}]

Here’s a diagram of the common part:

&#10005

MoleculePlot[Molecule[{
  "N", "C", "N", "C", "N", "C", "C", "N", "C", "N", "C", "O", "C", 
   "C", "O", "P", "O", "O", "O", "P", "O", "O", "O", "P", "O", "O", 
   "O", "C", "O", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", 
   "H", "H", "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, 8}, "Aromatic"], 
Bond[{8, 9}, "Aromatic"], 
Bond[{9, 10}, "Aromatic"], 
Bond[{10, 11}, "Single"], 
Bond[{11, 12}, "Single"], 
Bond[{12, 13}, "Single"], 
Bond[{13, 14}, "Single"], 
Bond[{14, 15}, "Single"], 
Bond[{15, 16}, "Single"], 
Bond[{16, 17}, "Double"], 
Bond[{16, 18}, "Single"], 
Bond[{16, 19}, "Single"], 
Bond[{19, 20}, "Single"], 
Bond[{20, 21}, "Double"], 
Bond[{20, 22}, "Single"], 
Bond[{20, 23}, "Single"], 
Bond[{23, 24}, "Single"], 
Bond[{24, 25}, "Double"], 
Bond[{24, 26}, "Single"], 
Bond[{24, 27}, "Single"], 
Bond[{13, 28}, "Single"], 
Bond[{28, 29}, "Single"], 
Bond[{28, 30}, "Single"], 
Bond[{30, 31}, "Single"], 
Bond[{7, 2}, "Aromatic"], 
Bond[{30, 11}, "Single"], 
Bond[{10, 6}, "Aromatic"], 
Bond[{1, 32}, "Single"], 
Bond[{1, 33}, "Single"], 
Bond[{4, 34}, "Single"], 
Bond[{9, 35}, "Single"], 
Bond[{11, 36}, "Single"], 
Bond[{13, 37}, "Single"], 
Bond[{14, 38}, "Single"], 
Bond[{14, 39}, "Single"], 
Bond[{18, 40}, "Single"], 
Bond[{22, 41}, "Single"], 
Bond[{26, 42}, "Single"], 
Bond[{27, 43}, "Single"], 
Bond[{28, 44}, "Single"], 
Bond[{29, 45}, "Single"], 
Bond[{30, 46}, "Single"], 
Bond[{31, 47}, "Single"]}, {AtomCoordinates -> QuantityArray[
StructuredArray`StructuredData[{47, 3}, {CompressedData["
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3YoKHFBnTBmmFxF4E7PjTI2XI2ZXJKdSpgkER5bZDtVIYfVHteaGlINc29/3
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K+ahMzT3NCNajKah5cO/VdhCpjJOZ1E5iHNx5lOZYhzzUpjCT5LQVxF2LKPE
Fq29x8dSQwn8D14J2II=
"], "Angstroms", {{1}, {2}}}]], 
   StereochemistryElements -> {
Association[
     "StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, "Direction" -> 
      "Counterclockwise"], 
Association[
     "StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, "Direction" -> 
      "Counterclockwise"], 
Association[
     "StereoType" -> "Tetrahedral", "ChiralCenter" -> 28, "Direction" -> 
      "Clockwise"], 
Association[
     "StereoType" -> "Tetrahedral", "ChiralCenter" -> 30, "Direction" -> 
      "Clockwise"]}}], %]

And now with MoleculeAlign we can see how the molecules actually align in 3D:

&#10005

MoleculePlot3D[
 MoleculeAlign[
  Molecule[{
   "N", "C", "N", "C", "N", "C", "C", "N", "C", "N", "C", "O", "C", 
    "C", "O", "C", "O", "C", "O", "H", "H", "H", "H", "H", "H", "H", 
    "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, 8}, "Aromatic"], 
Bond[{8, 9}, "Aromatic"], 
Bond[{9, 10}, "Aromatic"], 
Bond[{10, 11}, "Single"], 
Bond[{11, 12}, "Single"], 
Bond[{12, 13}, "Single"], 
Bond[{13, 14}, "Single"], 
Bond[{14, 15}, "Single"], 
Bond[{13, 16}, "Single"], 
Bond[{16, 17}, "Single"], 
Bond[{16, 18}, "Single"], 
Bond[{18, 19}, "Single"], 
Bond[{7, 2}, "Aromatic"], 
Bond[{18, 11}, "Single"], 
Bond[{10, 6}, "Aromatic"], 
Bond[{1, 20}, "Single"], 
Bond[{1, 21}, "Single"], 
Bond[{4, 22}, "Single"], 
Bond[{9, 23}, "Single"], 
Bond[{11, 24}, "Single"], 
Bond[{13, 25}, "Single"], 
Bond[{14, 26}, "Single"], 
Bond[{14, 27}, "Single"], 
Bond[{15, 28}, "Single"], 
Bond[{16, 29}, "Single"], 
Bond[{17, 30}, "Single"], 
Bond[{18, 31}, "Single"], 
Bond[{19, 32}, "Single"]}, {AtomCoordinates -> QuantityArray[
StructuredArray`StructuredData[{32, 3}, {CompressedData["
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A+m/iGJlVhMj9T+9WsEe8PceQIzEjnFC2sC/yMJgeQ==
"], "Angstroms", {{1}, {
        2}}}]], StereochemistryElements -> {
Association[
      "StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, 
       "Direction" -> "Counterclockwise"], 
Association[
      "StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, 
       "Direction" -> "Counterclockwise"], 
Association[
      "StereoType" -> "Tetrahedral", "ChiralCenter" -> 16, 
       "Direction" -> "Clockwise"], 
Association[
      "StereoType" -> "Tetrahedral", "ChiralCenter" -> 18, 
       "Direction" -> "Clockwise"]}}], 
  Molecule[{
   "N", "C", "N", "C", "N", "C", "C", "N", "C", "N", "C", "O", "C", 
    "C", "O", "P", "O", "O", "O", "P", "O", "O", "O", "P", "O", "O", 
    "O", "C", "O", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", 
    "H", "H", "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, 8}, "Aromatic"], 
Bond[{8, 9}, "Aromatic"], 
Bond[{9, 10}, "Aromatic"], 
Bond[{10, 11}, "Single"], 
Bond[{11, 12}, "Single"], 
Bond[{12, 13}, "Single"], 
Bond[{13, 14}, "Single"], 
Bond[{14, 15}, "Single"], 
Bond[{15, 16}, "Single"], 
Bond[{16, 17}, "Double"], 
Bond[{16, 18}, "Single"], 
Bond[{16, 19}, "Single"], 
Bond[{19, 20}, "Single"], 
Bond[{20, 21}, "Double"], 
Bond[{20, 22}, "Single"], 
Bond[{20, 23}, "Single"], 
Bond[{23, 24}, "Single"], 
Bond[{24, 25}, "Double"], 
Bond[{24, 26}, "Single"], 
Bond[{24, 27}, "Single"], 
Bond[{13, 28}, "Single"], 
Bond[{28, 29}, "Single"], 
Bond[{28, 30}, "Single"], 
Bond[{30, 31}, "Single"], 
Bond[{7, 2}, "Aromatic"], 
Bond[{30, 11}, "Single"], 
Bond[{10, 6}, "Aromatic"], 
Bond[{1, 32}, "Single"], 
Bond[{1, 33}, "Single"], 
Bond[{4, 34}, "Single"], 
Bond[{9, 35}, "Single"], 
Bond[{11, 36}, "Single"], 
Bond[{13, 37}, "Single"], 
Bond[{14, 38}, "Single"], 
Bond[{14, 39}, "Single"], 
Bond[{18, 40}, "Single"], 
Bond[{22, 41}, "Single"], 
Bond[{26, 42}, "Single"], 
Bond[{27, 43}, "Single"], 
Bond[{28, 44}, "Single"], 
Bond[{29, 45}, "Single"], 
Bond[{30, 46}, "Single"], 
Bond[{31, 47}, "Single"]}, {AtomCoordinates -> QuantityArray[
StructuredArray`StructuredData[{47, 3}, {CompressedData["
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Fq29x8dSQwn8D14J2II=
"], "Angstroms", {{1}, {2}}}]], 
    StereochemistryElements -> {
Association[
      "StereoType" -> "Tetrahedral", "ChiralCenter" -> 11, 
       "Direction" -> "Counterclockwise"], 
Association[
      "StereoType" -> "Tetrahedral", "ChiralCenter" -> 13, 
       "Direction" -> "Counterclockwise"], 
Association[
      "StereoType" -> "Tetrahedral", "ChiralCenter" -> 28, 
       "Direction" -> "Clockwise"], 
Association[
      "StereoType" -> "Tetrahedral", "ChiralCenter" -> 30, 
       "Direction" -> "Clockwise"]}}], mcs], mcs]

Given our strength in chemistry and in machine learning, we’re now in an interesting position to bring these fields together. And in Version 12.3 we have the beginnings of built-in chemical machine learning. Here are samples of two classes of chemicals:

&#10005

acids = {Molecule[{
    "S", "O", "O", "C", "C", "C", "C", "C", "C", "C", "B", "H", "H", 
     "H", "H", "H", "H", "H", "H", "H"}, {
Bond[{1, 5}, "Single"], 
Bond[{1, 10}, "Single"], 
Bond[{2, 11}, "Single"], 
Bond[{2, 19}, "Single"], 
Bond[{3, 11}, "Single"], 
Bond[{3, 20}, "Single"], 
Bond[{4, 6}, "Aromatic"], 
Bond[{4, 7}, "Aromatic"], 
Bond[{4, 11}, "Single"], 
Bond[{5, 6}, "Aromatic"], 
Bond[{5, 8}, "Aromatic"], 
Bond[{6, 12}, "Single"], 
Bond[{7, 9}, "Aromatic"], 
Bond[{7, 13}, "Single"], 
Bond[{8, 9}, "Aromatic"], 
Bond[{8, 14}, "Single"], 
Bond[{9, 15}, "Single"], 
Bond[{10, 16}, "Single"], 
Bond[{10, 17}, "Single"], 
Bond[{10, 18}, "Single"]}, {AtomCoordinates -> QuantityArray[
StructuredArray`StructuredData[{20, 3}, {CompressedData["
1:eJwB8QEO/iFib1JlAgAAABQAAAADAAAAy+WqtmpOAUC0OlJvt4PxP9cVgoWt
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QHy0f4hhetk/zTQJLw==
"], "Angstroms", {{1}, {2}}}]], 
     AtomDiagramCoordinates -> CompressedData["
1:eJxTTMoPSmViYGAQAWIQDQUO3zRi+g99/bHf93NfcEmKkAPX9cUFtlz/7RU3
FGVMfMsG51eZrbYLv83roAlSrnEHLg/R/2E/jL9DrvV14I51cPNgfJh+dPtg
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"]}], 
   Molecule[{
    "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "B", 
     "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", 
     "H"}, {
Bond[{1, 4}, "Single"], 
Bond[{1, 6}, "Single"], 
Bond[{2, 13}, "Single"], 
Bond[{2, 25}, "Single"], 
Bond[{3, 13}, "Single"], 
Bond[{3, 26}, "Single"], 
Bond[{4, 5}, "Single"], 
Bond[{4, 14}, "Single"], 
Bond[{4, 15}, "Single"], 
Bond[{5, 8}, "Single"], 
Bond[{5, 16}, "Single"], 
Bond[{5, 17}, "Single"], 
Bond[{6, 7}, "Aromatic"], 
Bond[{6, 9}, "Aromatic"], 
Bond[{7, 10}, "Aromatic"], 
Bond[{7, 13}, "Single"], 
Bond[{8, 18}, "Single"], 
Bond[{8, 19}, "Single"], 
Bond[{8, 20}, "Single"], 
Bond[{9, 11}, "Aromatic"], 
Bond[{9, 21}, "Single"], 
Bond[{10, 12}, "Aromatic"], 
Bond[{10, 22}, "Single"], 
Bond[{11, 12}, "Aromatic"], 
Bond[{11, 23}, "Single"], 
Bond[{12, 24}, "Single"]}, {AtomCoordinates -> QuantityArray[
StructuredArray`StructuredData[{26, 3}, {CompressedData["
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CsBD42W3tw4FQOXYzMmWQvi/hvFLbw==
"], "Angstroms", {{1}, {2}}}]], 
     AtomDiagramCoordinates -> CompressedData["
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Bond[{1, 10}, "Single"], 
Bond[{2, 7}, "Single"], 
Bond[{2, 9}, "Single"], 
Bond[{3, 15}, "Single"], 
Bond[{3, 28}, "Single"], 
Bond[{4, 15}, "Single"], 
Bond[{4, 29}, "Single"], 
Bond[{5, 6}, "Single"], 
Bond[{5, 7}, "Single"], 
Bond[{5, 16}, "Single"], 
Bond[{5, 17}, "Single"], 
Bond[{6, 8}, "Single"], 
Bond[{6, 18}, "Single"], 
Bond[{6, 19}, "Single"], 
Bond[{7, 20}, "Single"], 
Bond[{7, 21}, "Single"], 
Bond[{8, 22}, "Single"], 
Bond[{8, 23}, "Single"], 
Bond[{8, 24}, "Single"], 
Bond[{9, 10}, "Aromatic"], 
Bond[{9, 11}, "Aromatic"], 
Bond[{10, 13}, "Aromatic"], 
Bond[{11, 14}, "Aromatic"], 
Bond[{11, 25}, "Single"], 
Bond[{12, 13}, "Aromatic"], 
Bond[{12, 14}, "Aromatic"], 
Bond[{12, 15}, "Single"], 
Bond[{13, 26}, "Single"], 
Bond[{14, 27}, "Single"]}, {AtomCoordinates -> QuantityArray[
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     AtomDiagramCoordinates -> CompressedData["
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Bond[{2, 10}, "Single"], 
Bond[{2, 16}, "Single"], 
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Bond[{4, 5}, "Aromatic"], 
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Bond[{4, 10}, "Single"], 
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Bond[{5, 11}, "Single"], 
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Bond[{6, 12}, "Single"], 
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Bond[{8, 13}, "Single"], 
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Bond[{1, 11}, "Single"], 
Bond[{2, 6}, "Single"], 
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Bond[{3, 13}, "Single"], 
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Bond[{6, 9}, "Aromatic"], 
Bond[{7, 8}, "Aromatic"], 
Bond[{7, 10}, "Aromatic"], 
Bond[{7, 13}, "Single"], 
Bond[{8, 14}, "Single"], 
Bond[{9, 10}, "Aromatic"], 
Bond[{9, 15}, "Single"], 
Bond[{10, 16}, "Single"], 
Bond[{11, 17}, "Single"], 
Bond[{11, 18}, "Single"], 
Bond[{11, 19}, "Single"], 
Bond[{12, 20}, "Single"], 
Bond[{12, 21}, "Single"], 
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Bond[{4, 5}, "Aromatic"], 
Bond[{4, 6}, "Aromatic"], 
Bond[{4, 8}, "Aromatic"], 
Bond[{5, 9}, "Aromatic"], 
Bond[{6, 7}, "Aromatic"], 
Bond[{6, 13}, "Single"], 
Bond[{7, 12}, "Single"], 
Bond[{8, 10}, "Aromatic"], 
Bond[{8, 14}, "Single"], 
Bond[{9, 11}, "Aromatic"], 
Bond[{9, 15}, "Single"], 
Bond[{10, 11}, "Aromatic"], 
Bond[{10, 16}, "Single"], 
Bond[{11, 17}, "Single"]}, {AtomCoordinates -> QuantityArray[
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Bond[{1, 11}, "Single"], 
Bond[{4, 12}, "Single"], 
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Bond[{4, 14}, "Single"], 
Bond[{6, 15}, "Single"], 
Bond[{7, 16}, "Single"], 
Bond[{8, 17}, "Single"], 
Bond[{8, 18}, "Single"], 
Bond[{8, 19}, "Single"]}, {AtomCoordinates -> QuantityArray[
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"], "Angstroms", {{1}, {
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     AtomDiagramCoordinates -> {{2., -1.75}, {4.5981, 1.75}, {2.866, 
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   Molecule[{
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Bond[{1, 8}, "Single"], 
Bond[{1, 10}, "Single"], 
Bond[{2, 11}, "Single"], 
Bond[{2, 18}, "Single"], 
Bond[{3, 11}, "Single"], 
Bond[{3, 19}, "Single"], 
Bond[{4, 8}, "Aromatic"], 
Bond[{4, 9}, "Aromatic"], 
Bond[{5, 6}, "Aromatic"], 
Bond[{5, 9}, "Aromatic"], 
Bond[{5, 11}, "Single"], 
Bond[{6, 7}, "Aromatic"], 
Bond[{6, 12}, "Single"], 
Bond[{7, 8}, "Aromatic"], 
Bond[{7, 13}, "Single"], 
Bond[{9, 14}, "Single"], 
Bond[{10, 15}, "Single"], 
Bond[{10, 16}, "Single"], 
Bond[{10, 17}, "Single"]}, {AtomCoordinates -> QuantityArray[
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   Molecule[{
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Bond[{2, 20}, "Single"], 
Bond[{3, 20}, "Single"], 
Bond[{4, 8}, "Single"], 
Bond[{4, 9}, "Single"], 
Bond[{5, 21}, "Single"], 
Bond[{5, 32}, "Single"], 
Bond[{6, 21}, "Single"], 
Bond[{6, 33}, "Single"], 
Bond[{7, 8}, "Single"], 
Bond[{7, 12}, "Aromatic"], 
Bond[{7, 13}, "Aromatic"], 
Bond[{8, 22}, "Single"], 
Bond[{8, 23}, "Single"], 
Bond[{9, 11}, "Aromatic"], 
Bond[{9, 15}, "Aromatic"], 
Bond[{10, 11}, "Aromatic"], 
Bond[{10, 18}, "Aromatic"], 
Bond[{10, 20}, "Single"], 
Bond[{11, 24}, "Single"], 
Bond[{12, 16}, "Aromatic"], 
Bond[{12, 25}, "Single"], 
Bond[{13, 17}, "Aromatic"], 
Bond[{13, 26}, "Single"], 
Bond[{14, 16}, "Aromatic"], 
Bond[{14, 17}, "Aromatic"], 
Bond[{14, 21}, "Single"], 
Bond[{15, 19}, "Aromatic"], 
Bond[{15, 27}, "Single"], 
Bond[{16, 28}, "Single"], 
Bond[{17, 29}, "Single"], 
Bond[{18, 19}, "Aromatic"], 
Bond[{18, 30}, "Single"], 
Bond[{19, 31}, "Single"]}, {AtomCoordinates -> QuantityArray[
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     AtomDiagramCoordinates -> CompressedData["
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   Molecule[{
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Bond[{2, 8}, "Single"], 
Bond[{3, 8}, "Single"], 
Bond[{4, 6}, "Single"], 
Bond[{4, 16}, "Single"], 
Bond[{5, 6}, "Single"], 
Bond[{5, 7}, "Single"], 
Bond[{5, 9}, "Single"], 
Bond[{5, 10}, "Single"], 
Bond[{6, 11}, "Single"], 
Bond[{6, 12}, "Single"], 
Bond[{7, 13}, "Single"], 
Bond[{7, 14}, "Single"], 
Bond[{7, 15}, "Single"]}, {
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   Molecule[{
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Bond[{6, 20}, "Single"], 
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Bond[{8, 15}, "Aromatic"], 
Bond[{9, 16}, "Aromatic"], 
Bond[{9, 21}, "Single"], 
Bond[{10, 11}, "Aromatic"], 
Bond[{10, 22}, "Single"], 
Bond[{11, 13}, "Aromatic"], 
Bond[{11, 18}, "Single"], 
Bond[{12, 14}, "Aromatic"], 
Bond[{12, 23}, "Single"], 
Bond[{13, 14}, "Aromatic"], 
Bond[{13, 24}, "Single"], 
Bond[{14, 25}, "Single"], 
Bond[{15, 17}, "Aromatic"], 
Bond[{15, 26}, "Single"], 
Bond[{16, 17}, "Aromatic"], 
Bond[{16, 27}, "Single"], 
Bond[{17, 28}, "Single"]}, {AtomCoordinates -> QuantityArray[
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   Molecule[{
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Bond[{6, 13}, "Single"], 
Bond[{7, 10}, "Aromatic"], 
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Bond[{10, 14}, "Single"], 
Bond[{11, 15}, "Single"], 
Bond[{12, 16}, "Single"], 
Bond[{12, 17}, "Single"], 
Bond[{12, 18}, "Single"]}, {AtomCoordinates -> QuantityArray[
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     AtomDiagramCoordinates -> CompressedData["
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   Molecule[{
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     "H"}, {
Bond[{11, 10}, "Single"], 
Bond[{10, 9}, "Double"], 
Bond[{9, 3}, "Single"], 
Bond[{3, 4}, "Single"], 
Bond[{4, 6}, "Single"], 
Bond[{6, 8}, "Single"], 
Bond[{8, 7}, "Single"], 
Bond[{7, 5}, "Single"], 
Bond[{11, 1}, "Single"], 
Bond[{11, 2}, "Single"], 
Bond[{5, 3}, "Single"], 
Bond[{10, 24}, "Single"], 
Bond[{9, 23}, "Single"], 
Bond[{3, 12}, "Single"], 
Bond[{4, 13}, "Single"], 
Bond[{4, 14}, "Single"], 
Bond[{6, 17}, "Single"], 
Bond[{6, 18}, "Single"], 
Bond[{8, 21}, "Single"], 
Bond[{8, 22}, "Single"], 
Bond[{7, 19}, "Single"], 
Bond[{7, 20}, "Single"], 
Bond[{5, 15}, "Single"], 
Bond[{5, 16}, "Single"], 
Bond[{1, 25}, "Single"], 
Bond[{2, 26}, "Single"]}, {AtomCoordinates -> QuantityArray[
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     AtomDiagramCoordinates -> CompressedData["
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     StereochemistryElements -> {
Association[
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   Molecule[{
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Bond[{2, 11}, "Single"], 
Bond[{3, 20}, "Single"], 
Bond[{3, 35}, "Single"], 
Bond[{4, 20}, "Single"], 
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Bond[{7, 10}, "Aromatic"], 
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Bond[{8, 9}, "Aromatic"], 
Bond[{8, 10}, "Aromatic"], 
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Bond[{9, 21}, "Single"], 
Bond[{10, 22}, "Single"], 
Bond[{11, 12}, "Single"], 
Bond[{11, 23}, "Single"], 
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Bond[{12, 15}, "Aromatic"], 
Bond[{12, 16}, "Aromatic"], 
Bond[{13, 25}, "Single"], 
Bond[{13, 26}, "Single"], 
Bond[{13, 27}, "Single"], 
Bond[{14, 28}, "Single"], 
Bond[{14, 29}, "Single"], 
Bond[{14, 30}, "Single"], 
Bond[{15, 17}, "Aromatic"], 
Bond[{15, 31}, "Single"], 
Bond[{16, 18}, "Aromatic"], 
Bond[{16, 32}, "Single"], 
Bond[{17, 19}, "Aromatic"], 
Bond[{17, 33}, "Single"], 
Bond[{18, 19}, "Aromatic"], 
Bond[{18, 34}, "Single"]}, {AtomCoordinates -> QuantityArray[
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         "Angstroms", {{1}, {2}}}]], 
     AtomDiagramCoordinates -> CompressedData["
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   Molecule[{
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Bond[{2, 12}, "Single"], 
Bond[{3, 14}, "Single"], 
Bond[{4, 7}, "Single"], 
Bond[{4, 9}, "Single"], 
Bond[{5, 16}, "Single"], 
Bond[{5, 25}, "Single"], 
Bond[{6, 16}, "Single"], 
Bond[{6, 26}, "Single"], 
Bond[{7, 8}, "Single"], 
Bond[{7, 17}, "Single"], 
Bond[{7, 18}, "Single"], 
Bond[{8, 13}, "Single"], 
Bond[{8, 19}, "Single"], 
Bond[{8, 20}, "Single"], 
Bond[{9, 10}, "Aromatic"], 
Bond[{9, 12}, "Aromatic"], 
Bond[{10, 11}, "Aromatic"], 
Bond[{11, 14}, "Aromatic"], 
Bond[{11, 16}, "Single"], 
Bond[{12, 15}, "Aromatic"], 
Bond[{13, 21}, "Single"], 
Bond[{13, 22}, "Single"], 
Bond[{13, 23}, "Single"], 
Bond[{14, 15}, "Aromatic"], 
Bond[{15, 24}, "Single"]}, {AtomCoordinates -> QuantityArray[
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     AtomDiagramCoordinates -> CompressedData["
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   Molecule[{
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     "H", "H", "H"}, {
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Bond[{1, 8}, "Single"], 
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Bond[{3, 14}, "Single"], 
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Bond[{4, 5}, "Single"], 
Bond[{4, 6}, "Single"], 
Bond[{4, 15}, "Single"], 
Bond[{4, 16}, "Single"], 
Bond[{5, 7}, "Single"], 
Bond[{5, 17}, "Single"], 
Bond[{5, 18}, "Single"], 
Bond[{6, 19}, "Single"], 
Bond[{6, 20}, "Single"], 
Bond[{7, 21}, "Single"], 
Bond[{7, 22}, "Single"], 
Bond[{7, 23}, "Single"], 
Bond[{8, 9}, "Aromatic"], 
Bond[{8, 11}, "Aromatic"], 
Bond[{9, 10}, "Aromatic"], 
Bond[{9, 24}, "Single"], 
Bond[{10, 12}, "Aromatic"], 
Bond[{10, 14}, "Single"], 
Bond[{11, 13}, "Aromatic"], 
Bond[{11, 25}, "Single"], 
Bond[{12, 13}, "Aromatic"], 
Bond[{12, 26}, "Single"], 
Bond[{13, 27}, "Single"]}, {AtomCoordinates -> QuantityArray[
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     AtomDiagramCoordinates -> CompressedData["
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   Molecule[{
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Bond[{4, 13}, "Single"], 
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Bond[{12, 19}, "Single"], 
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     AtomDiagramCoordinates -> CompressedData["
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Bond[{1, 12}, "Single"], 
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Bond[{3, 14}, "Single"], 
Bond[{3, 24}, "Single"], 
Bond[{4, 14}, "Single"], 
Bond[{4, 25}, "Single"], 
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     AtomDiagramCoordinates -> CompressedData["
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&#10005

bases = {Molecule[{
Atom["Na", "FormalCharge" -> 1], 
Atom["O", "FormalCharge" -> -1], "H"}, {
Bond[{2, 3}, "Single"]}, {
    AtomDiagramCoordinates -> {{2., 0.25}, {2.866, -0.25}, {3.403, 
      0.06}}}], 
   Molecule[{
    "P", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "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", "H", 
     "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", 
     "H"}, {
Bond[{1, 2}, "Single"], 
Bond[{1, 3}, "Single"], 
Bond[{1, 4}, "Single"], 
Bond[{2, 6}, "Single"], 
Bond[{2, 14}, "Single"], 
Bond[{3, 7}, "Single"], 
Bond[{3, 13}, "Single"], 
Bond[{4, 8}, "Single"], 
Bond[{4, 12}, "Single"], 
Bond[{5, 9}, "Single"], 
Bond[{5, 10}, "Single"], 
Bond[{5, 11}, "Single"], 
Bond[{6, 9}, "Single"], 
Bond[{6, 21}, "Single"], 
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Bond[{7, 10}, "Single"], 
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Bond[{8, 11}, "Single"], 
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Bond[{9, 28}, "Single"], 
Bond[{10, 29}, "Single"], 
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Bond[{11, 31}, "Single"], 
Bond[{11, 32}, "Single"], 
Bond[{12, 19}, "Single"], 
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Bond[{12, 35}, "Single"], 
Bond[{13, 15}, "Single"], 
Bond[{13, 18}, "Single"], 
Bond[{13, 34}, "Single"], 
Bond[{14, 16}, "Single"], 
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Bond[{15, 48}, "Single"], 
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Bond[{16, 45}, "Single"], 
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Bond[{17, 42}, "Single"], 
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Bond[{18, 39}, "Single"], 
Bond[{18, 40}, "Single"], 
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Bond[{19, 36}, "Single"], 
Bond[{19, 37}, "Single"], 
Bond[{19, 38}, "Single"], 
Bond[{20, 51}, "Single"], 
Bond[{20, 52}, "Single"], 
Bond[{20, 53}, "Single"]}, {AtomCoordinates -> QuantityArray[
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     AtomDiagramCoordinates -> CompressedData["
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Atom["C", "FormalCharge" -> -1], "C", 
Atom["Li", "FormalCharge" -> 1], "H", "H", "H", "H", "H"}, {
Bond[{1, 2}, "Single"], 
Bond[{1, 4}, "Single"], 
Bond[{1, 5}, "Single"], 
Bond[{2, 6}, "Single"], 
Bond[{2, 7}, "Single"], 
Bond[{2, 8}, "Single"]}, {
    AtomDiagramCoordinates -> {{2.866, 0.}, {3.7321, 0.5}, {
      2., -0.5}, {2.556, 0.5369}, {3.176, -0.5369}, {
      4.0421, -0.0369}, {4.269, 0.81}, {3.4221, 1.0369}}}], 
   Molecule[{
Atom["C", "FormalCharge" -> -1], "C", "C", "C", 
Atom["Li", "FormalCharge" -> 1], "H", "H", "H", "H", "H", "H", "H", 
     "H", "H"}, {
Bond[{1, 2}, "Single"], 
Bond[{1, 3}, "Single"], 
Bond[{1, 6}, "Single"], 
Bond[{2, 4}, "Single"], 
Bond[{2, 7}, "Single"], 
Bond[{2, 8}, "Single"], 
Bond[{3, 9}, "Single"], 
Bond[{3, 10}, "Single"], 
Bond[{3, 11}, "Single"], 
Bond[{4, 12}, "Single"], 
Bond[{4, 13}, "Single"], 
Bond[{4, 14}, "Single"]}, {
    AtomDiagramCoordinates -> {{2.866, -0.25}, {2.866, 0.75}, {
      3.7321, -0.75}, {2., 1.25}, {2.866, -1.25}, {3.403, 0.06}, {
      3.4766, 0.6423000000000001}, {3.0781, 1.3326}, {
      3.4221, -1.2869}, {4.269, -1.06}, {
      4.0421, -0.21310000000000004`}, {2.31, 1.7869}, {1.4631, 
      1.56}, {1.69, 0.7131000000000001}}}], Molecule[{
Atom["K", "FormalCharge" -> 1], 
Atom["O", "FormalCharge" -> -1], "H"}, {
Bond[{2, 3}, "Single"]}, {
    AtomDiagramCoordinates -> {{2., 0.25}, {2.866, -0.25}, {3.403, 
      0.06}}}], Molecule[{
Atom["O", "FormalCharge" -> -1], "C", "C", "C", 
Atom["Li", "FormalCharge" -> 1], "H", "H", "H", "H", "H", "H", "H"}, {
    
Bond[{1, 2}, "Single"], 
Bond[{2, 3}, "Single"], 
Bond[{2, 4}, "Single"], 
Bond[{2, 6}, "Single"], 
Bond[{3, 7}, "Single"], 
Bond[{3, 8}, "Single"], 
Bond[{3, 9}, "Single"], 
Bond[{4, 10}, "Single"], 
Bond[{4, 11}, "Single"], 
Bond[{4, 12}, "Single"]}, {
    AtomDiagramCoordinates -> {{3.7321, 0.75}, {2.866, 0.25}, {2., 
      0.75}, {2.866, -0.75}, {4.5981, 0.25}, {2.866, 0.87}, {2.31, 
      1.2869}, {1.4631, 1.06}, {1.69, 0.21310000000000004`}, {
      2.246, -0.75}, {2.866, -1.37}, {3.486, -0.75}}}], 
   Molecule[{"Ba", "O", "O", "O", 
Atom["C", "MassNumber" -> 13], "H", "H"}, {
Bond[{2, 5}, "Single"], 
Bond[{2, 6}, "Single"], 
Bond[{3, 5}, "Single"], 
Bond[{3, 7}, "Single"], 
Bond[{4, 5}, "Double"]}, {
    AtomDiagramCoordinates -> {{1.153, 3.5}, {2.269, 1.5}, {0.5369, 
      1.5}, {1.4030000000000002`, 0.}, {1.4030000000000002`, 1.}, {
      2.8059, 1.19}, {0., 1.19}}}], Molecule[{
Atom["O", "FormalCharge" -> -1], 
Atom["N", "FormalCharge" -> 1], "C", "C", "C", "C", "H", "H", "H", 
     "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, {
Bond[{1, 19}, "Single"], 
Bond[{2, 3}, "Single"], 
Bond[{2, 4}, "Single"], 
Bond[{2, 5}, "Single"], 
Bond[{2, 6}, "Single"], 
Bond[{3, 7}, "Single"], 
Bond[{3, 8}, "Single"], 
Bond[{3, 9}, "Single"], 
Bond[{4, 10}, "Single"], 
Bond[{4, 11}, "Single"], 
Bond[{4, 12}, "Single"], 
Bond[{5, 13}, "Single"], 
Bond[{5, 14}, "Single"], 
Bond[{5, 15}, "Single"], 
Bond[{6, 16}, "Single"], 
Bond[{6, 17}, "Single"], 
Bond[{6, 18}, "Single"]}, {AtomDiagramCoordinates -> CompressedData["
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"]}], Molecule[{
Atom["O", "FormalCharge" -> -1], "O", 
Atom["Li", "FormalCharge" -> 1], "H", "H", "H"}, {
Bond[{1, 4}, "Single"], 
Bond[{2, 5}, "Single"], 
Bond[{2, 6}, "Single"]}, {
    AtomDiagramCoordinates -> {{0.866, 2.5}, {0.7015000000000001, 
      0.}, {0., 3.}, {1.4030000000000002`, 2.81}, {1.2384, 0.31}, {
      0.1645, 0.31}}}], Molecule[{
Atom["Rb", "FormalCharge" -> 1], 
Atom["O", "FormalCharge" -> -1], "O", "H", "H", "H"}, {
Bond[{2, 4}, "Single"], 
Bond[{3, 5}, "Single"], 
Bond[{3, 6}, "Single"]}, {
    AtomDiagramCoordinates -> {{0., 0.5}, {0.866, 0.}, {
      0.7015000000000001, 2.5}, {1.4030000000000002`, 0.31}, {1.2384, 
      2.81}, {0.1645, 2.81}}}], Molecule[{
Atom["O", "FormalCharge" -> -1], 
Atom["N", "FormalCharge" -> 1], "H", "H", "H", "H", "H"}, {
Bond[{1, 7}, "Single"], 
Bond[{2, 3}, "Single"], 
Bond[{2, 4}, "Single"], 
Bond[{2, 5}, "Single"], 
Bond[{2, 6}, "Single"]}, {
    AtomDiagramCoordinates -> {{0.0369, 3.0739}, {0.5369, 0.5369}, {
      1.0739, 0.8469}, {0., 0.2269}, {0.2269, 1.0739}, {0.8469, 0.}, {
      1.0369, 3.0739}}}], Molecule[{
Atom["K", "FormalCharge" -> 1], 
Atom["O", "FormalCharge" -> -1], "C", "C", "C", "C", "H", "H", "H", 
     "H", "H", "H", "H", "H", "H"}, {
Bond[{2, 4}, "Single"], 
Bond[{3, 4}, "Single"], 
Bond[{3, 5}, "Single"], 
Bond[{3, 6}, "Single"], 
Bond[{3, 7}, "Single"], 
Bond[{4, 8}, "Single"], 
Bond[{4, 9}, "Single"], 
Bond[{5, 10}, "Single"], 
Bond[{5, 11}, "Single"], 
Bond[{5, 12}, "Single"], 
Bond[{6, 13}, "Single"], 
Bond[{6, 14}, "Single"], 
Bond[{6, 15}, "Single"]}, {
    AtomDiagramCoordinates -> {{5.4641, 0.75}, {4.5981, 0.25}, {2.866,
       0.25}, {3.7321, 0.75}, {2., 0.75}, {2.866, -0.75}, {2.866, 
      0.87}, {4.1306, 1.225}, {3.3335, 1.225}, {2.31, 1.2869}, {
      1.4631, 1.06}, {1.69, 0.21310000000000004`}, {2.246, -0.75}, {
      2.866, -1.37}, {3.486, -0.75}}}], Molecule[{
Atom["O", "FormalCharge" -> -1], "C", "C", "C", "C", 
Atom["Li", "FormalCharge" -> 1], "H", "H", "H", "H", "H", "H", "H", 
     "H", "H"}, {
Bond[{1, 2}, "Single"], 
Bond[{2, 3}, "Single"], 
Bond[{2, 4}, "Single"], 
Bond[{2, 5}, "Single"], 
Bond[{3, 7}, "Single"], 
Bond[{3, 8}, "Single"], 
Bond[{3, 9}, "Single"], 
Bond[{4, 10}, "Single"], 
Bond[{4, 11}, "Single"], 
Bond[{4, 12}, "Single"], 
Bond[{5, 13}, "Single"], 
Bond[{5, 14}, "Single"], 
Bond[{5, 15}, "Single"]}, {
    AtomDiagramCoordinates -> {{3.7321, 0.5}, {2.866, 0.}, {
      2., -0.5}, {2.366, 0.866}, {3.366, -0.866}, {4.5981, 0.}, {1.69,
       0.0369}, {1.4631, -0.81}, {2.31, -1.0369}, {2.903, 1.176}, {
      2.056, 1.4030000000000002`}, {1.8291, 0.556}, {
      2.8291, -1.176}, {3.676, -1.4030000000000002`}, {
      3.903, -0.556}}}], Molecule[{
Atom["Cl", "FormalCharge" -> -1], 
Atom["Mg", "FormalCharge" -> 2], 
Atom["C", "FormalCharge" -> -1], "C", "C", "C", "H", "H", "H", "H", 
     "H", "H", "H", "H", "H"}, {
Bond[{3, 4}, "Single"], 
Bond[{3, 5}, "Single"], 
Bond[{3, 6}, "Single"], 
Bond[{4, 7}, "Single"], 
Bond[{4, 8}, "Single"], 
Bond[{4, 9}, "Single"], 
Bond[{5, 10}, "Single"], 
Bond[{5, 11}, "Single"], 
Bond[{5, 12}, "Single"], 
Bond[{6, 13}, "Single"], 
Bond[{6, 14}, "Single"], 
Bond[{6, 15}, "Single"]}, {
    AtomDiagramCoordinates -> {{4.5981, 0.}, {3.7321, 0.5}, {2.866, 
      0.}, {2., -0.5}, {2.366, 0.866}, {3.366, -0.866}, {1.69, 
      0.0369}, {1.4631, -0.81}, {2.31, -1.0369}, {2.903, 1.176}, {
      2.056, 1.4030000000000002`}, {1.8291, 0.556}, {
      2.8291, -1.176}, {3.676, -1.4030000000000002`}, {
      3.903, -0.556}}}], Molecule[{
Atom["Br", "FormalCharge" -> -1], 
Atom["Mg", "FormalCharge" -> 2], 
Atom["C", "FormalCharge" -> -1], "C", "H", "H", "H", "H", "H"}, {
Bond[{3, 4}, "Single"], 
Bond[{3, 5}, "Single"], 
Bond[{3, 6}, "Single"], 
Bond[{4, 7}, "Single"], 
Bond[{4, 8}, "Single"], 
Bond[{4, 9}, "Single"]}, {
    AtomDiagramCoordinates -> {{2., 1.25}, {2.866, 0.75}, {
      2.866, -0.25}, {2.866, -1.25}, {3.403, -0.56}, {3.403, 0.06}, {
      2.246, -1.25}, {2.866, -1.87}, {3.486, -1.25}}}], Molecule[{
Atom["N", "FormalCharge" -> -1], "C", "C", 
Atom["Li", "FormalCharge" -> 1], "H", "H", "H", "H", "H", "H"}, {
Bond[{1, 2}, "Single"], 
Bond[{1, 3}, "Single"], 
Bond[{2, 5}, "Single"], 
Bond[{2, 6}, "Single"], 
Bond[{2, 7}, "Single"], 
Bond[{3, 8}, "Single"], 
Bond[{3, 9}, "Single"], 
Bond[{3, 10}, "Single"]}, {
    AtomDiagramCoordinates -> {{2.866, 0.25}, {3.7321, 0.75}, {
      2.866, -0.75}, {2., 0.75}, {4.0421, 0.21310000000000004`}, {
      4.269, 1.06}, {3.4221, 1.2869}, {2.246, -0.75}, {
      2.866, -1.37}, {3.486, -0.75}}}], Molecule[{
Atom["Ca", "FormalCharge" -> 2], 
Atom["O", "FormalCharge" -> -1], 
Atom["O", "FormalCharge" -> -1], "O", "C"}, {
Bond[{2, 5}, "Single"], 
Bond[{3, 5}, "Single"], 
Bond[{4, 5}, "Double"]}, {
    AtomDiagramCoordinates -> {{0.8536, 2.}, {0.8536, 3.}, {-0.1464, 
      2.}, {-0.8536, 3.7071}, {-0.1464, 3.}}}], 
   Molecule[{"Ni", "Ni", 
Atom["Ni", "FormalCharge" -> 2], "O", "O", "O", "O", 
Atom["O", "FormalCharge" -> -1], 
Atom["O", "FormalCharge" -> -1], "O", "O", "C", "H", "H", "H", "H", 
     "H", "H", "H", "H", "H", "H"}, {
Bond[{4, 13}, "Single"], 
Bond[{4, 14}, "Single"], 
Bond[{5, 15}, "Single"], 
Bond[{5, 16}, "Single"], 
Bond[{6, 17}, "Single"], 
Bond[{6, 18}, "Single"], 
Bond[{7, 19}, "Single"], 
Bond[{7, 20}, "Single"], 
Bond[{8, 12}, "Single"], 
Bond[{9, 12}, "Single"], 
Bond[{10, 12}, "Double"], 
Bond[{11, 21}, "Single"], 
Bond[{11, 22}, "Single"]}, {AtomDiagramCoordinates -> CompressedData["

1:eJxTTMoPSmViYGAQA2IQ7dKd8/z3SkGHxYx7WIWuCDlcX1xgy3X9sX39TdvK
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"]}], Molecule[{
Atom["Cl", "FormalCharge" -> -1], 
Atom["Mg", "FormalCharge" -> 2], "C", 
Atom["C", "FormalCharge" -> -1], "C", "C", "C", "H", "H", "H", "H", 
     "H", "H", "H", "H", "H", "H", "H"}, {
Bond[{3, 4}, "Single"], 
Bond[{3, 5}, "Single"], 
Bond[{3, 6}, "Single"], 
Bond[{3, 7}, "Single"], 
Bond[{4, 8}, "Single"], 
Bond[{4, 9}, "Single"], 
Bond[{5, 10}, "Single"], 
Bond[{5, 11}, "Single"], 
Bond[{5, 12}, "Single"], 
Bond[{6, 13}, "Single"], 
Bond[{6, 14}, "Single"], 
Bond[{6, 15}, "Single"], 
Bond[{7, 16}, "Single"], 
Bond[{7, 17}, "Single"], 
Bond[{7, 18}, "Single"]}, {
    AtomDiagramCoordinates -> {{2., -0.4145}, {
      2.866, -0.9145000000000001}, {4.5981, 0.0855}, {
      3.7321, -0.4145}, {5.4641, 0.5855}, {
      5.0981, -0.7806000000000001}, {4.0981, 0.9515000000000001}, {
      3.4221, 0.12240000000000001`}, {4.0421, -0.9515000000000001}, {
      5.7741, 0.04850000000000001}, {6.001, 0.8955}, {5.1541, 
      1.1224}, {4.5611, -1.0906}, {
      5.408100000000001, -1.3175000000000001`}, {5.635, -0.4706}, {
      4.635, 1.2615}, {3.7881, 1.4884000000000002`}, {3.5611, 
      0.6415}}}]};

FeatureSpacePlot now has a built-in feature extractor for molecules:

&#10005

FeatureSpacePlot[
 Join[Thread[Style[acids, RGBColor[0.8, 0.2, 0.19215686274509805`]]], 
  Thread[
   Style[bases, RGBColor[
    0.2901960784313726, 0.4392156862745098, 0.8901960784313725]]]]]

Chemical Formulas & Chemical Reactions (December 2021)

In Version 12 we introduced Molecule as a symbolic representation of a molecule in chemistry. In successive versions we’ve steadily been adding more capabilities around Molecule. In Version 13.0 we’re adding things like the capability to annotate 2D and 3D molecule plots with additional information:

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Molecule provides a representation for a specific type of molecule, with a specific arrangement of atoms in 3D space. In Version 13.0, however, we’re generalizing to arbitrary chemical formulas, in which one describes the number of each type of atom, without giving information on bonds or 3D arrangement. One can enter a chemical formula just as a string:

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From the formula alone it’s possible to compute a few properties, like molecular mass:

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Given the chemical formula, one can ask for specific “known” molecules that have that formula:

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Often there will be many such molecules, and for example one could see how they’re arranged in “chemical feature space”:

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Now that we can handle both molecules and chemical formulas, the next big step is chemical reactions. And in Version 13.0 the beginning of that is the ability to represent a chemical reaction symbolically.

You can enter a reaction as a string:

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Here’s the reaction represented in terms of explicit rules:

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But this is not yet a balanced reaction. To balance it, we can use ReactionBalance:

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And, needless to say, ReactionBalance is quite general, so it can deal with reactions whose balancing requires solving slightly nontrivial Diophantine equations:

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Biomolecular Sequences: Symbolic DNA, Proteins, etc. (December 2020)

There are so many different things in so many areas in Version 12.2 that it’s hard to know where to start. But let’s talk about a completely new area: bio-sequence computation. Yes, we’ve had gene and protein data in the Wolfram Language for more than a decade. But what’s new in 12.2 is the beginning of the ability to do flexible, general computation with bio sequences. And to do it in a way that fits in with all the chemical computation capabilities we’ve been adding to the Wolfram Language over the past few years.

Here’s how we represent a DNA sequence (and, yes, this works with very long sequences too):

BioSequence
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BioSequence["DNA", "CTTTTCGAGATCTCGGCGTCA"]

This translates the sequence to a peptide (like a “symbolic ribosome”):

BioSequenceTranslate
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BioSequenceTranslate[%]

Now we can find out what the corresponding molecule is:

Molecule
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Molecule[%]

And visualize it in 3D (or compute lots of properties):

MoleculePlot3D
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MoleculePlot3D[%]

I have to say that I agonized a bit about the “non-universality” of putting the specifics of “our” biology into our core language… but it definitely swayed my thinking that, of course, all our users are (for now) definitively eukaryotes. Needless to say, though, we’re set up to deal with other branches of life too:

Entity
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Entity["GeneticTranslationTable", 
  "AscidianMitochondrial"]["StartCodons"]

You might think that handling genome sequences is “just string manipulation”—and indeed our string functions are now set up to work with bio sequences:

StringReverse
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StringReverse[BioSequence["DNA", "CTTTTCGAGATCTCGGCGTCA"]]

But there’s also a lot of biology-specific additional functionality. Like this finds a complementary base-pair sequence:

BioSequenceComplement
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BioSequenceComplement[BioSequence["DNA", "CTTTTCGAGATCTCGGCGTCA"]]

Actual, experimental sequences often have base pairs that are somehow uncertain—and there are standard conventions for representing this (e.g. “S” means C or G; “N” means any base). And now our string patterns also understand things like this for bio sequences:

StringMatchQ
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StringMatchQ[BioSequence["DNA", "CTTT"], "STTT"]

And there are new functions like BioSequenceInstances for resolving degenerate characters:

BioSequenceInstances
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BioSequenceInstances[BioSequence["DNA", "STTT"]]

BioSequence is also completely integrated with our built-in genome and protein data. Here’s a gene that we can ask for in natural language “Wolfram|Alpha style”:

BioSequence
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BioSequence[CloudGet["https://wolfr.am/ROWvGTNr"]]

Now we ask to do sequence alignment between these two genes (in this case, both human—which is, needless to say, the default):

BioSequence
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SequenceAlignment[BioSequence[\!\(\*
NamespaceBox["LinguisticAssistant",
DynamicModuleBox[{Typeset`query$$ = "hba1 gene", Typeset`boxes$$ = 
      TemplateBox[{"\"hemoglobin, alpha 1\"", 
RowBox[{"Entity", "[", 
RowBox[{"\"Gene\"", ",", 
RowBox[{"{", 
RowBox[{"\"HBA1\"", ",", 
RowBox[{"{", 
RowBox[{"\"Species\"", "->", "\"HomoSapiens\""}], "}"}]}], "}"}]}], 
          "]"}], 
        "\"Entity[\\\"Gene\\\", {\\\"HBA1\\\", {\\\"Species\\\" -> \\\
\"HomoSapiens\\\"}}]\"", "\"gene\""}, "Entity"], 
      Typeset`allassumptions$$ = {{
       "type" -> "SubCategory", "word" -> "hba1 gene", "template" -> 
        "Assuming ${desc1}. Use ${desc2} instead", "count" -> "5", 
        "Values" -> {{
          "name" -> "{HBA1, {Species -> HomoSapiens}}", "desc" -> 
           "HBA1 (human gene)", "input" -> 
           "*DPClash.GeneE.hba1+gene-_**HBA1.*Species_HomoSapiens---"}\
, {"name" -> "{HbaA1, {Species -> MusMusculus}}", "desc" -> 
           "Hba-a1 (mouse gene)", "input" -> 
           "*DPClash.GeneE.hba1+gene-_**HbaA1.*Species_MusMusculus---\
"}, {"name" -> "{HbaA2, {Species -> RattusNorvegicus}}", "desc" -> 
           "Hba-a2 (rat gene)", "input" -> 
           "*DPClash.GeneE.hba1+gene-_**HbaA2.*Species_\
RattusNorvegicus---"}, {
          "name" -> "{HBA1, {Species -> PanTroglodytes}}", "desc" -> 
           "HBA1 (chimpanzee gene)", "input" -> 
           "*DPClash.GeneE.hba1+gene-_**HBA1.*Species_PanTroglodytes--\
-"}, {"name" -> "{HBA1, {Species -> GallusGallus}}", "desc" -> 
           "HBA1 (chicken gene)", "input" -> 
           "*DPClash.GeneE.hba1+gene-_**HBA1.*Species_GallusGallus---\
"}}}}, Typeset`assumptions$$ = {}, Typeset`open$$ = {1, 2}, 
      Typeset`querystate$$ = {
      "Online" -> True, "Allowed" -> True, "mparse.jsp" -> 
       0.773582`6.3400513493594115, "Messages" -> {}}}, 
DynamicBox[ToBoxes[
AlphaIntegration`LinguisticAssistantBoxes["", 4, Automatic, 
Dynamic[Typeset`query$$], 
Dynamic[Typeset`boxes$$], 
Dynamic[Typeset`allassumptions$$], 
Dynamic[Typeset`assumptions$$], 
Dynamic[Typeset`open$$], 
Dynamic[Typeset`querystate$$]], StandardForm],
ImageSizeCache->{223., {7., 15.}},
TrackedSymbols:>{
        Typeset`query$$, Typeset`boxes$$, Typeset`allassumptions$$, 
         Typeset`assumptions$$, Typeset`open$$, Typeset`querystate$$}],
DynamicModuleValues:>{},
UndoTrackedVariables:>{Typeset`open$$}],
BaseStyle->{"Deploy"},
DeleteWithContents->True,
Editable->False,
SelectWithContents->True]\)], BioSequence[\!\(\*
NamespaceBox["LinguisticAssistant",
DynamicModuleBox[{Typeset`query$$ = "hba2 gene", Typeset`boxes$$ = 
      TemplateBox[{"\"hemoglobin, alpha 2\"", 
RowBox[{"Entity", "[", 
RowBox[{"\"Gene\"", ",", 
RowBox[{"{", 
RowBox[{"\"HBA2\"", ",", 
RowBox[{"{", 
RowBox[{"\"Species\"", "->", "\"HomoSapiens\""}], "}"}]}], "}"}]}], 
          "]"}], 
        "\"Entity[\\\"Gene\\\", {\\\"HBA2\\\", {\\\"Species\\\" -> \\\
\"HomoSapiens\\\"}}]\"", "\"gene\""}, "Entity"], 
      Typeset`allassumptions$$ = {{
       "type" -> "SubCategory", "word" -> "hba2 gene", "template" -> 
        "Assuming ${desc1}. Use ${desc2} instead", "count" -> "5", 
        "Values" -> {{
          "name" -> "{HBA2, {Species -> HomoSapiens}}", "desc" -> 
           "HBA2 (human gene)", "input" -> 
           "*DPClash.GeneE.hba2+gene-_**HBA2.*Species_HomoSapiens---"}\
, {"name" -> "{HBA, {Species -> BosTaurus}}", "desc" -> 
           "HBA (cow gene)", "input" -> 
           "*DPClash.GeneE.hba2+gene-_**HBA.*Species_BosTaurus---"}, {
          "name" -> "{Hbae1, {Species -> DanioRerio}}", "desc" -> 
           "hbae1 (zebrafish gene)", "input" -> 
           "*DPClash.GeneE.hba2+gene-_**Hbae1.*Species_DanioRerio---"}\
, {"name" -> "{HBA2, {Species -> PanTroglodytes}}", "desc" -> 
           "HBA2 (chimpanzee gene)", "input" -> 
           "*DPClash.GeneE.hba2+gene-_**HBA2.*Species_PanTroglodytes--\
-"}, {"name" -> "{HBA2, {Species -> GallusGallus}}", "desc" -> 
           "HBA2 (chicken gene)", "input" -> 
           "*DPClash.GeneE.hba2+gene-_**HBA2.*Species_GallusGallus---\
"}}}}, Typeset`assumptions$$ = {}, Typeset`open$$ = {1, 2}, 
      Typeset`querystate$$ = {
      "Online" -> True, "Allowed" -> True, "mparse.jsp" -> 
       0.754947`6.3294614571576355, "Messages" -> {}}}, 
DynamicBox[ToBoxes[
AlphaIntegration`LinguisticAssistantBoxes["", 4, Automatic, 
Dynamic[Typeset`query$$], 
Dynamic[Typeset`boxes$$], 
Dynamic[Typeset`allassumptions$$], 
Dynamic[Typeset`assumptions$$], 
Dynamic[Typeset`open$$], 
Dynamic[Typeset`querystate$$]], StandardForm],
ImageSizeCache->{223., {7., 15.}},
TrackedSymbols:>{
        Typeset`query$$, Typeset`boxes$$, Typeset`allassumptions$$, 
         Typeset`assumptions$$, Typeset`open$$, Typeset`querystate$$}],
DynamicModuleValues:>{},
UndoTrackedVariables:>{Typeset`open$$}],
BaseStyle->{"Deploy"},
DeleteWithContents->True,
Editable->False,
SelectWithContents->True]\)]]

What’s in 12.2 is really just the beginning of what we’re planning for bio-sequence computation. But already you can do very flexible things with large datasets. And, for example, it’s now straightforward for me to read my genome in from FASTA files and start exploring it…

BioSequence
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BioSequence["DNA", 
 First[Import["Genome/Consensus/c1.fa.consensus.fa"]]]

Bio Sequences: Plots, Secondary Bonds and More (December 2021)

In Version 12.2 we introduced the concept of BioSequence, to represent molecules like DNA, RNA and proteins that consist of sequences of discrete units. In Version 13.0 we’re adding a variety of new BioSequence capabilities. One is BioSequencePlot, which provides an immediate visual representation of bio sequences:

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But beyond visualization, Version 13.0 also adds the ability to represent secondary structure in RNA, proteins and single-stranded DNA. Here, for example, is a piece of RNA with additional hydrogen bonds:

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You can also specify secondary structure using “dot-bracket” notation:

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BioSequence also supports hybrid strands, involving for example linking between DNA and RNA:

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Molecule converts BioSequence to an explicit collection of atoms:

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Putting it all together, here’s an example of crosslinking between two peptides (now with disulfide bonds), in this case for insulin:

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