Wolfram Function Repository
Instant-use add-on functions for the Wolfram Language
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Visualize the distribution of molecule shapes in a 2D scatter plot
ResourceFunction["MoleculePrincipalMomentPlot"][mols] returns a ternary scatter plot for mols using the normalized principal moments ratios as coordinates. |
Create 300 molecules from SMILES strings and generate a principal moments plot:
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Points in the scatter plot have tooltips showing the corresponding molecule as a 3D graphic:
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Use the option "Tooltips"→False to eliminate the tooltips:
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MoleculePrincipalMomentPlot will take options for MoleculePlot3D and apply them to the insets and tooltips:
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Display the plot without vertex labels:
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It is possible to use different images for the vertex labels. First create a list of three expressions:
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Then give these to the VertexLabels option:
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Import the GDB-9 molecular database as an EntityStore:
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Write a helper function to convert these entities to Molecule objects:
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