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:
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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:
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mol = MoleculeRecognize[CloudGet["https://wolfr.am/L9rL9B2K"]]; |
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MoleculePlot3D[mol] |
Or you can compute the distribution of torsion angles of the structure:
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Histogram[MoleculeValue[mol, "TorsionAngle"], 360] |
You can also connect to the world of external identifiers:
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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:
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Nu7fv99GjRrlepeqJq/iMQCAMKnP3fLly6158+auHm9iYqLt27cv6mEBAOJ0 4sQJV6vxsssuc/Vgnn/+eWrBAECglO+yfv1669y5s2XKlMmaNm3q6jgCAMKk PnezZs2yypUrW40aNWz27NlRDwkAECd/vnTVqlX20UcfuXgMACBsiqPrg1oB AAAAAAAAAAAAAACcX/8L6YKfvQ== "], {{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["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):
✕
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:
✕
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:
✕
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:
✕
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[" 1:eJwBEQPu/CFib1JlAgAAACAAAAADAAAAzGgnqNJ5IEDneLE7oYUiQOeZck95 ff+/WgrO3ct+G0CPEFbjncUhQP0IJt7BcP6/4gblAC9IGEDz+GPsJ+ghQDRB k4KQAwjAZH7TWnYYE0DkYTL/MzQhQBaZq7NHrAfAYZLzYVvREEAMMlkVJVQg QA4+ERMkKf2/zQwfEMHDE0Bd7Fb46yIgQOj7cd09vOW/NLl1O1wXGUCd6ErB td4gQIgTW+Vo3ue/5rBCO9z6GkA9Bt0dSHwgQFGPmTSKE+A/XO33YewKF0CQ BNWQbyEfQJfTkZt1wvQ/oHnboSGNEkBbVeq5d7AeQPRC7Z2dMeI/E0KOrg3n CkD2m7ea+dYcQNPeFS8TJPE/QB/2bwjkC0Asnpdf3xoaQLb+A0LBBgJAjPZJ y16gC0DNzPceibQUQO6Sg7qH+f8/Aus9RoQBE0A+jMweEaYSQLQW3yN/ePY/ BmT0DKh0EkDj//9YRV0KQE5p87JV+fI/7MqzIdT/AkAs7t9wlkkUQOephZBb 3O0/BmoEJDd18j8zYHkpjNAUQNRKvVK4cvk/+cmySF1vBUCmdtTovCgZQDhj uOtDn7Q/2gFOKqNi9z+t/DtbTzQbQEqUa7Eg/9a/pSVtLFDmIUCS9o+ujT4h QFV20ZQn6gLAi7VntykWIUCEjaO9s18kQES+NPvT4fm/xsg8J6zWEEB0qZhj 0GEhQD7K4oiNKg/ACAq4pDl4F0DsKddgbC0eQF3TZifqyQJAVE3KLT9LBUCO ndocBCkgQAOqLvTAq/M/jjFOtjmJCUA6Xxc9Q3oSQJYJ2UlbTAdAliQpYDKO E0DISN/v3owUQGzE9tkdm9k/mDrvyHN1FkCTdFRPxkYTQI9UunG1dgBAmAPP LnUdEEDsEQ+K7O8GQKKatQ8Gxf0/ZiqswoCQA0B/4ppszoAQQCwkltOHLtc/ 2pLZFNux8z8KYh2IWgoXQKy13XD5NQNAuBxwEWSmCkDOWdFW+ScYQNCXWmaf 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[" 1:eJwNz3840wkAx/HFWjYts7FfbeO7H36s0eFyeqh98oRzWLK6cJWrEKrVce2u hZMfcSl0CsWloi76QZLH5R6s0iIViqtnV90tobqU0kkP6/zx+uP955vYuD0i zoJEIi2cYTmjOizEYHrFxXjt857x81bo9jm3n/aEhhZlbKRLqB1qgtbmv5bT cGWyMTColgGtd6f1ch8GPL3uNOzmWILyJ3dFwikG5AMOUtHhOZi3q3uTx2Yy XA88jaY3sFBdLhnof0bBM63ORm1Px7Loqgt/G9lYvy0guerQPHy3zO37bD8m 9l9/GX/WgQNzQt+ZPZ0sxCZzS4d0tnDvvhq7cIIFfUrYwZ7/2DAnZu7yuWyP qcXUoNlTdliV87Y7pdAO0UJGvvwpF4Er2YP0g1xgc+pgXYkNrvfs++zjbTaq Nkypp8d4eKfp/0EvssL4Py82WjjyQCs1rHvbLERSc9oGfeMcNIgK7nMLRRg2 xlzUBgjhbQo8RZ5LhWWaxmel1hFXLsuEJUwC+j0KmTWdiWuXqE45hQR+jhO8 vJlDzLTMb/tOJojL/Ud4LWKUHD5t6KJIQatner7L5qKlJlTBMkswV6dU3a2S YjSTkqkS8TCcazqf0e4Esh+SeJESHEj4i1+eIYTJMzwvzV4Ma5dBDze1BP7X vR4ZtvFge9tNIdkmhbVu0qdwzBncne5prXQh2pdNW/M+EGDn3EXxaldEpLeW +8cJcDqpda1vrQix+QNG4ZQzHqjudewVzkfC3upOdSOBn3KD3SJLFIicr0// upPAWc2W6pFXYtg3Lgl56OuKyBG+7pyNGIJPYZk6thPK5Ava5u+RY0idSJMX iHG168a/JpYLyInlZo3KBckjLUfbb0qhYo9amplO6K0P8ldlK+CqoIdEl4iQ 9+PEFwdmfpktwx7rghUwn8gaYDVRcD9qdOu1ZgH4QYb40QUShPS/Xlr05YQy ayxga8EWAd4e8iUxtBKs+kjmHb1CQ1b0IuPqRg5cr9rYTzURYOyoPc4ykLG+ oSl8+04WPhjyHlMviMHbdMno8YqPW2p1ReXgPHw1UiTQf6Sgp+14fWE6H2VR nS/vWsyCfqMxIP4BFR7FF4vLpLOQokn6RvxuSvl5nTIjoYiF4PrgymPebCwl DXXE/yKA8x3RuLuAD5J8ad6i7E/Kyo7dixOLOWjuWlMTYRbA0uSoG2+zwAdv QvQtRYx7yf5rLMMIxMrW9EbtYMEzyc+66qEYv+ZPPrp1zQHkcHqtsMcOnBUr 3YoKHFBnTBmmFxF4E7PjTI2XI2ZXJKdSpgkER5bZDtVIYfVHteaGlINc29/3 vZ8rhvax+4vJKgVOdssD/YOcIJrYF/FEJoOmo9Quu3oBulKfZsfMEuH5dOWZ 9gsu6CX63h8pVYDIehS7ZISGGl/tw4D1QuyPYTU/o8twonwy3Wr4jXJE2abq 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"]}}]}] |
Here’s a diagram of the common part:
✕
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[" 1:eJwNz3840wkAx/HFWjYts7FfbeO7H36s0eFyeqh98oRzWLK6cJWrEKrVce2u hZMfcSl0CsWloi76QZLH5R6s0iIViqtnV90tobqU0kkP6/zx+uP955vYuD0i zoJEIi2cYTmjOizEYHrFxXjt857x81bo9jm3n/aEhhZlbKRLqB1qgtbmv5bT cGWyMTColgGtd6f1ch8GPL3uNOzmWILyJ3dFwikG5AMOUtHhOZi3q3uTx2Yy XA88jaY3sFBdLhnof0bBM63ORm1Px7Loqgt/G9lYvy0guerQPHy3zO37bD8m 9l9/GX/WgQNzQt+ZPZ0sxCZzS4d0tnDvvhq7cIIFfUrYwZ7/2DAnZu7yuWyP qcXUoNlTdliV87Y7pdAO0UJGvvwpF4Er2YP0g1xgc+pgXYkNrvfs++zjbTaq Nkypp8d4eKfp/0EvssL4Py82WjjyQCs1rHvbLERSc9oGfeMcNIgK7nMLRRg2 xlzUBgjhbQo8RZ5LhWWaxmel1hFXLsuEJUwC+j0KmTWdiWuXqE45hQR+jhO8 vJlDzLTMb/tOJojL/Ud4LWKUHD5t6KJIQatner7L5qKlJlTBMkswV6dU3a2S YjSTkqkS8TCcazqf0e4Esh+SeJESHEj4i1+eIYTJMzwvzV4Ma5dBDze1BP7X vR4ZtvFge9tNIdkmhbVu0qdwzBncne5prXQh2pdNW/M+EGDn3EXxaldEpLeW +8cJcDqpda1vrQix+QNG4ZQzHqjudewVzkfC3upOdSOBn3KD3SJLFIicr0// upPAWc2W6pFXYtg3Lgl56OuKyBG+7pyNGIJPYZk6thPK5Ava5u+RY0idSJMX iHG168a/JpYLyInlZo3KBckjLUfbb0qhYo9amplO6K0P8ldlK+CqoIdEl4iQ 9+PEFwdmfpktwx7rghUwn8gaYDVRcD9qdOu1ZgH4QYb40QUShPS/Xlr05YQy ayxga8EWAd4e8iUxtBKs+kjmHb1CQ1b0IuPqRg5cr9rYTzURYOyoPc4ykLG+ oSl8+04WPhjyHlMviMHbdMno8YqPW2p1ReXgPHw1UiTQf6Sgp+14fWE6H2VR nS/vWsyCfqMxIP4BFR7FF4vLpLOQokn6RvxuSvl5nTIjoYiF4PrgymPebCwl DXXE/yKA8x3RuLuAD5J8ad6i7E/Kyo7dixOLOWjuWlMTYRbA0uSoG2+zwAdv QvQtRYx7yf5rLMMIxMrW9EbtYMEzyc+66qEYv+ZPPrp1zQHkcHqtsMcOnBUr 3YoKHFBnTBmmFxF4E7PjTI2XI2ZXJKdSpgkER5bZDtVIYfVHteaGlINc29/3 vZ8rhvax+4vJKgVOdssD/YOcIJrYF/FEJoOmo9Quu3oBulKfZsfMEuH5dOWZ 9gsu6CX63h8pVYDIehS7ZISGGl/tw4D1QuyPYTU/o8twonwy3Wr4jXJE2abq 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:
✕
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[" 1:eJwBEQPu/CFib1JlAgAAACAAAAADAAAAzGgnqNJ5IEDneLE7oYUiQOeZck95 ff+/WgrO3ct+G0CPEFbjncUhQP0IJt7BcP6/4gblAC9IGEDz+GPsJ+ghQDRB k4KQAwjAZH7TWnYYE0DkYTL/MzQhQBaZq7NHrAfAYZLzYVvREEAMMlkVJVQg QA4+ERMkKf2/zQwfEMHDE0Bd7Fb46yIgQOj7cd09vOW/NLl1O1wXGUCd6ErB td4gQIgTW+Vo3ue/5rBCO9z6GkA9Bt0dSHwgQFGPmTSKE+A/XO33YewKF0CQ BNWQbyEfQJfTkZt1wvQ/oHnboSGNEkBbVeq5d7AeQPRC7Z2dMeI/E0KOrg3n CkD2m7ea+dYcQNPeFS8TJPE/QB/2bwjkC0Asnpdf3xoaQLb+A0LBBgJAjPZJ y16gC0DNzPceibQUQO6Sg7qH+f8/Aus9RoQBE0A+jMweEaYSQLQW3yN/ePY/ BmT0DKh0EkDj//9YRV0KQE5p87JV+fI/7MqzIdT/AkAs7t9wlkkUQOephZBb 3O0/BmoEJDd18j8zYHkpjNAUQNRKvVK4cvk/+cmySF1vBUCmdtTovCgZQDhj uOtDn7Q/2gFOKqNi9z+t/DtbTzQbQEqUa7Eg/9a/pSVtLFDmIUCS9o+ujT4h QFV20ZQn6gLAi7VntykWIUCEjaO9s18kQES+NPvT4fm/xsg8J6zWEEB0qZhj 0GEhQD7K4oiNKg/ACAq4pDl4F0DsKddgbC0eQF3TZifqyQJAVE3KLT9LBUCO ndocBCkgQAOqLvTAq/M/jjFOtjmJCUA6Xxc9Q3oSQJYJ2UlbTAdAliQpYDKO E0DISN/v3owUQGzE9tkdm9k/mDrvyHN1FkCTdFRPxkYTQI9UunG1dgBAmAPP LnUdEEDsEQ+K7O8GQKKatQ8Gxf0/ZiqswoCQA0B/4ppszoAQQCwkltOHLtc/ 2pLZFNux8z8KYh2IWgoXQKy13XD5NQNAuBxwEWSmCkDOWdFW+ScYQNCXWmaf 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[" 1:eJwNz3840wkAx/HFWjYts7FfbeO7H36s0eFyeqh98oRzWLK6cJWrEKrVce2u hZMfcSl0CsWloi76QZLH5R6s0iIViqtnV90tobqU0kkP6/zx+uP955vYuD0i zoJEIi2cYTmjOizEYHrFxXjt857x81bo9jm3n/aEhhZlbKRLqB1qgtbmv5bT cGWyMTColgGtd6f1ch8GPL3uNOzmWILyJ3dFwikG5AMOUtHhOZi3q3uTx2Yy XA88jaY3sFBdLhnof0bBM63ORm1Px7Loqgt/G9lYvy0guerQPHy3zO37bD8m 9l9/GX/WgQNzQt+ZPZ0sxCZzS4d0tnDvvhq7cIIFfUrYwZ7/2DAnZu7yuWyP qcXUoNlTdliV87Y7pdAO0UJGvvwpF4Er2YP0g1xgc+pgXYkNrvfs++zjbTaq Nkypp8d4eKfp/0EvssL4Py82WjjyQCs1rHvbLERSc9oGfeMcNIgK7nMLRRg2 xlzUBgjhbQo8RZ5LhWWaxmel1hFXLsuEJUwC+j0KmTWdiWuXqE45hQR+jhO8 vJlDzLTMb/tOJojL/Ud4LWKUHD5t6KJIQatner7L5qKlJlTBMkswV6dU3a2S YjSTkqkS8TCcazqf0e4Esh+SeJESHEj4i1+eIYTJMzwvzV4Ma5dBDze1BP7X vR4ZtvFge9tNIdkmhbVu0qdwzBncne5prXQh2pdNW/M+EGDn3EXxaldEpLeW +8cJcDqpda1vrQix+QNG4ZQzHqjudewVzkfC3upOdSOBn3KD3SJLFIicr0// upPAWc2W6pFXYtg3Lgl56OuKyBG+7pyNGIJPYZk6thPK5Ava5u+RY0idSJMX iHG168a/JpYLyInlZo3KBckjLUfbb0qhYo9amplO6K0P8ldlK+CqoIdEl4iQ 9+PEFwdmfpktwx7rghUwn8gaYDVRcD9qdOu1ZgH4QYb40QUShPS/Xlr05YQy ayxga8EWAd4e8iUxtBKs+kjmHb1CQ1b0IuPqRg5cr9rYTzURYOyoPc4ykLG+ oSl8+04WPhjyHlMviMHbdMno8YqPW2p1ReXgPHw1UiTQf6Sgp+14fWE6H2VR nS/vWsyCfqMxIP4BFR7FF4vLpLOQokn6RvxuSvl5nTIjoYiF4PrgymPebCwl DXXE/yKA8x3RuLuAD5J8ad6i7E/Kyo7dixOLOWjuWlMTYRbA0uSoG2+zwAdv QvQtRYx7yf5rLMMIxMrW9EbtYMEzyc+66qEYv+ZPPrp1zQHkcHqtsMcOnBUr 3YoKHFBnTBmmFxF4E7PjTI2XI2ZXJKdSpgkER5bZDtVIYfVHteaGlINc29/3 vZ8rhvax+4vJKgVOdssD/YOcIJrYF/FEJoOmo9Quu3oBulKfZsfMEuH5dOWZ 9gsu6CX63h8pVYDIehS7ZISGGl/tw4D1QuyPYTU/o8twonwy3Wr4jXJE2abq 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"]}}], 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:
✕
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 lfS/h9BKaQDmD8DOBPTNy3Tov2n35zZnP+S/0NqgsP7pCsDj3TNLVWz6P4Pu V5/CBt2/uFYfpon1978hvomBUvSxvyIA9rVBMaO/w9AGAEbU6z++t0VYNXfR Pxd3axKxKNi/uiHIloWW3L92pdZmTkfhP8n8RNEWvOa/U3XfuugS9L/FKow2 L73uv/Ai+UwHdu8/x725Piuc8T9PorWGT9TjvxYteUZppuQ/GrVtulpeqj8n YEuqa9bzv0HJ03r/RvU/ePKHx/piDkATKv01w1zkP/akrtsnUee/oXXNz2HC B8DMgkHwTSHOP3OgvXTQu9q/G9emxOAt5b+zkeT+2cHzPw3P58WrHvi/+XSF DJiCAMDfibMwREL3vwDApDNlcvg/X6+meObuAEDNBoEO83nqv7HHxOu57uw/ VxSVztsuzj+XsUBpHg3/v+XbSmRhEAFAccHkG82jDkDHM2Wgt6jCv+/VQo0a BKA/6WOy8KIQEUCkJZ0HqsL4P7+tkWgpWtC/G1NhQS/5EUA21Mmw2ZnYP3y8 uyjsNvm/x3tMaXgrDcBpqdjxfur5v56R1Jz6Je6/0iEKSlhECMD5k62H4FoA QHy0f4hhetk/zTQJLw== "], "Angstroms", {{1}, {2}}}]], AtomDiagramCoordinates -> CompressedData[" 1:eJxTTMoPSmViYGAQAWIQDQUO3zRi+g99/bHf93NfcEmKkAPX9cUFtlz/7RU3 FGVMfMsG51eZrbYLv83roAlSrnEHLg/R/2E/jL9DrvV14I51cPNgfJh+dPtg +mHuqRZZ5/6wiuUATD3E/u/2y1946P1fyOQAUXbBHizeJQLnw9QX2oJkGA/A 5N8Eglzwdb8oyFiRb/Yw82H2QdRzHoC4gwVuP8x9UL4DzH8wPgAJz4iI "]}], 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[" 1:eJwBgQJ+/SFib1JlAgAAABoAAAADAAAA2xIKYANw5T9QcdP1A+7LP2Gge91g l7M/nv27q156778e1ic1qDkFQL5rfumAGci/8yT2xXsMBcABhPidLL4AQGwN Fm0HiP+/2wkJ0pG8/D9jDsThuw3cv7XuiTAkQOM/0j0+Y4kXCECaNzXwu3Hd P2ysm12vzeQ/dFStAJWy4L91yrgpTfTev0H557/BfZ2/8sREc32B+r8UnJvo 4GXBP3fpKUo4a+G/Y7trT3guC0AuLfu376vuP9X6jsIJOOe/w5Xd2Vrm5L+k oxwl4L/8vzjRDmkw6tY/qWUbA7jJBsBt6ds/eDviv2HKy/NFwOS/o8tZgvpv /b9pX8mxNe0DwI6SETLLGdA/9WPuvJivB8CVAni0iub9vwtS8iM6stC/vFfA uLDO+b9eiB8rzvH5P16nRWPfLfC/XoUSZXSM/z8+HqCb9On1v1IjRqt1E6o/ EOsxk/Ea+T8IVJhzipbmv8c2eRvjmPo/0ipdjWAuD0DwwqZ4sXmwvzHZFcH3 7/A/R5C047hYBkBBbCplOZ70P8wIRyWjufU/9wwH2+QJBUBMSdZTJgnnP/4J jjL47Pe/J9COrh6mEUBpsJvxYwjjP2ws3BZWj/C/SWiZk6bsC0AN/mrB1H4A QPzEY9KryOS/4eNaqmAuyD+f+IwUubACwDu0XZ1Rheg/ccLo6qStDcBzCiLX seqfv6xNfYwL/fC/6MxVkJ2L/r8DJHOe4A0MwI84obVD6uE/db+y04MaD8A5 F7WbfiUDwE/LbKtLYta/QzNtuVGd9L+/AnoZqfEEQP5HJ+EDNug/F5wK1XGZ CsBD42W3tw4FQOXYzMmWQvi/hvFLbw== "], "Angstroms", {{1}, {2}}}]], AtomDiagramCoordinates -> CompressedData[" 1:eJxTTMoPSmViYGCQAmIQ7fu5L7gkRchhh1zr68Ad6/bPfia7/MUJGQeu64sL bLm+28d5n2C3vS0K51eZrbYLv83r8CYQpOPhfsUNRRkT37LB9cPUw+TzFjPu YQ2ShMszQABcHqb+m0ZM/6GvP+D2o+uvFlnn/rCK4QBMHqYeJi8KkhZ5Zx+3 y5OHaTWXg5xYFtBrH/brgxS0CsD5djpXZj2T5XI4I3B8147eW/a2II/tZYbz IfYwObzcvp75ec/H/byFa7pvZ3y3B3v/+uv9kHD4bT+vQe1Q2/Lp+xemb35V vFUY6t6/+yNPGR3Z+E7OAeLNC3D3FYItYj0Ak4eph/kH6j8HWHjA+AD39scp "]}], Molecule[{ "F", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "B", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"}, { 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[ StructuredArray`StructuredData[{29, 3}, {CompressedData[" 1:eJwByQI2/SFib1JlAgAAAB0AAAADAAAAUQZRdcCD8j86RJqTdcUFQLHjE4X5 X+y/R5dE04Ht5L9VnskO53PqP86kzYH/58y/soZH0CSvF0CaaBJ9p9npP8ig KCVNgMU/M3+Bp9DUFUAxAhOwZ+P5v8qC91I7Mse/KDdYtvjAB8D+IYqY6wfa P0yYsu2klKW/46N5fbyiD8D4thNxHi3mv8SQnOc9w9U/hwoQhHdc+b93FIPJ gG7Gv/Wx6QBpgr8/J7+JyzR4FcCRRzl4d5HDv/49ME2yNcg/FT43jDII5j+4 1EOD7J3hP2/DV6w7k8S/LO+O0NHI+T/zo8QH3E/4P9adr9/J6d+/P+Ah3oLW 8T8e+zt0Jxrmv7xFiHnC084/QJrmP9dJC0CpbT0BqNOgPxyggFm93qW/49bA 7pnJB0A+Xy/iYlf0P9yQctHMXNy/1wUpWNzoA0AH2eBG5tntv0Kl9wiM0tI/ +qryeXW7E0BjCEeTGAbRv5qJe8e7C5s/YbjS7O75CMDOGFG4XavzP5WqDXRN jeU/Xh2p72b9CMB8yUxVK4boP/AkfyhX+PC/sGYXAB9yDsAoF7BcDsPtv2Or y3H6mfY//OA+B11HDsA8eKc3OVf5vy+kMmyaw9G/LrPpSJ2I97/sy0KKS1vc v5N297TYaPM/p3KXLz8R97/RpShPzPvwv6NsofOj/t+/Z3E6kPigFcAhexvW 54bsP+6iTE9y8eE/xAgd16SLFsDfa7AMjGvGv3ucBt0X8+y/Y+B+97JZGMDY 3yebLWnqvy8y6q3nV+Y/w7oYJK5s3T8S/HwuaLj3v5/MPccfe+A/J9f6WtSh DUCSeXt2ARcAQAckr+5tdOa/6OnJpUCMBkBqKMYoGa3+v9JnQ8y9m+M/7eD3 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Bond[{7, 8}, "Aromatic"], Bond[{7, 9}, "Aromatic"], Bond[{8, 13}, "Single"], Bond[{9, 14}, "Single"]}, {AtomCoordinates -> QuantityArray[ StructuredArray`StructuredData[{17, 3}, {CompressedData[" 1:eJwBqQFW/iFib1JlAgAAABEAAAADAAAA84DbLJLgC8AJzyREqwbAvwm+SJav s8o/Mo9q1PepB0CeH3Peq+rrv3zIJIgchvC/jrBMxDO+B0BXsLU/ZfThP2Il WquPAvA/amFiEHep5T/d3OBU6hNiP7EciujmGqe/jQ25Y1jniD+XTeQTHbPy vzG4o8x5cM4/l9bw7kn4rb+IvOay64XyPzbMEPWkzc+/Vxtf1aDrAMBMqo/d uSWov47m08YpFL4/M4HteP7W9b9KcnWg+xHzv9ZFQPVUVtQ/B70Q6VP09r8A zpmpJ+bxPyhR0Xf7JcW/5+imIYLrAUDnakbMwDmxP36aV2uXcMK/eZuTTLVt 4j/HofpeocsAwLFeLdpfzdk/xRaniYe93T8CwDzBO50AQC6VRRdYHt6/nsFl dE3p/b+n5JK45AIBwNWNtRNSWeE/GgLkB7IEAMCVhf8H9TEAQCk0jDZjztS/ PyC0K4F9EMCKJF4r36vUv90ZWyPc7+C/KrVYNvYMD0CPln1BTEfgvygWcZhI y/K/GqnnIhFnBUCTA/Nkzkb3Py5DKIby6/Q/7LDXOA== "], "Angstroms", {{1}, { 2}}}]], AtomDiagramCoordinates -> {{2.866, -2.405}, {3.7321, 2.095}, {2., 2.095}, {2.866, 0.595}, {3.7321, 0.095}, {2., 0.095}, { 2.866, -1.405}, {3.7321, -0.905}, {2., -0.905}, 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"H", "H", "H", "H", "H", "H"}, { Bond[{1, 9}, "Single"], Bond[{1, 12}, "Single"], Bond[{2, 9}, "Double"], Bond[{3, 14}, "Single"], Bond[{3, 24}, "Single"], Bond[{4, 14}, "Single"], Bond[{4, 25}, "Single"], Bond[{5, 6}, "Aromatic"], Bond[{5, 7}, "Aromatic"], Bond[{5, 9}, "Single"], Bond[{6, 8}, "Aromatic"], Bond[{6, 14}, "Single"], Bond[{7, 10}, "Aromatic"], Bond[{7, 15}, "Single"], Bond[{8, 11}, "Aromatic"], Bond[{8, 16}, "Single"], Bond[{10, 11}, "Aromatic"], Bond[{10, 17}, "Single"], Bond[{11, 18}, "Single"], Bond[{12, 13}, "Single"], Bond[{12, 19}, "Single"], Bond[{12, 20}, "Single"], Bond[{13, 21}, "Single"], Bond[{13, 22}, "Single"], Bond[{13, 23}, "Single"]}, {AtomCoordinates -> QuantityArray[ StructuredArray`StructuredData[{25, 3}, {CompressedData[" 1:eJwBaQKW/SFib1JlAgAAABkAAAADAAAAWk0+EGbL/D+uVl1Hox/wv2RqY3+J jtE/1pu0ek8f7j8y+scPo8zwP/6lX3G+xOo/8oVuFKEQAcDw9PoF5y0BQAOZ ZysqRf0//zIJid3C8b/VmDufp7EHQIHzRnorFtK/AYC2U7b14b9DjLO98Nbf 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✕
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"], Bond[{6, 22}, "Single"], Bond[{7, 10}, "Single"], Bond[{7, 23}, "Single"], Bond[{7, 24}, "Single"], Bond[{8, 11}, "Single"], Bond[{8, 25}, "Single"], Bond[{8, 26}, "Single"], Bond[{9, 27}, "Single"], Bond[{9, 28}, "Single"], Bond[{10, 29}, "Single"], Bond[{10, 30}, "Single"], Bond[{11, 31}, "Single"], Bond[{11, 32}, "Single"], Bond[{12, 19}, "Single"], Bond[{12, 20}, "Single"], Bond[{12, 35}, "Single"], Bond[{13, 15}, "Single"], Bond[{13, 18}, "Single"], Bond[{13, 34}, "Single"], Bond[{14, 16}, "Single"], Bond[{14, 17}, "Single"], Bond[{14, 33}, "Single"], Bond[{15, 48}, "Single"], Bond[{15, 49}, "Single"], Bond[{15, 50}, "Single"], Bond[{16, 45}, "Single"], Bond[{16, 46}, "Single"], Bond[{16, 47}, "Single"], Bond[{17, 42}, "Single"], Bond[{17, 43}, "Single"], Bond[{17, 44}, "Single"], Bond[{18, 39}, "Single"], Bond[{18, 40}, "Single"], Bond[{18, 41}, "Single"], 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[ StructuredArray`StructuredData[{53, 3}, {CompressedData[" 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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[" 1:eJxTTMoPSmViYGAQBmIQ7WPe6Zjw9I399qT6m7aWwg7LZx9R2FD0zR5Gf/l7 peKlGhNU/J/9c9nlLzz0HtrD9MFoXOpyj/7bVF3E5uCXJBBhuYXR4dMlXyDr v72vaI/XqxZmh3yh5gOnFrI4OCc8vaB0+6v9G/3d6vzcZ+1naUlMvcL53Z4B 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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 iBU/7S/7JglE7ORz6GP7IOYR8Nu+8FzHpXsKolD1Ig4w/e7MFdwqK3jh+v9v qv60IeCxve6mue+XH/tuf+DNPBudKwwOMPOkeR/oTljwzP6lmiHHmhhhuPm9 Gm959xmIOTBAgfLtn3VZe97Yy0alWN/vF3KAqYfpNz6yUS/vsbBDwtMLSrd/ ijmsuxFf5h8n5vBcdvkLj3VCDvvmS+nfVRGBu2/i2xp70zg+NPd+hrsXZi+M b97pCDT6k73VlhNl++RZHSDu+WMvPS9O87TAT/vWmgubI79+swc5z/+ssENF 1VIdZ5nrcD4AUR2Ziw== "]}], 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:
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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):
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BioSequence["DNA", "CTTTTCGAGATCTCGGCGTCA"] |
This translates the sequence to a peptide (like a “symbolic ribosome”):
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BioSequenceTranslate[%] |
Now we can find out what the corresponding molecule is:
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Molecule[%] |
And visualize it in 3D (or compute lots of properties):
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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:
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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:
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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:
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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:
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StringMatchQ[BioSequence["DNA", "CTTT"], "STTT"] |
And there are new functions like BioSequenceInstances for resolving degenerate characters:
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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”:
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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):
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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…
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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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