Wolfram Function Repository
Instant-use add-on functions for the Wolfram Language
Function Repository Resource:
Interactively select atom indices from a 3D molecule plot
ResourceFunction["SelectAtoms3D"][mol] opens an interactive 3D dialog allowing a group of atoms to be selected in a 3D plot of mol and returns their indices. | |
ResourceFunction["SelectAtoms3D"][mol,{n1,n2,…}] opens an interactive dialog with the ni preselected. |
Interactively select the imidazole ring inside of ATP:
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Return the atoms:
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Verify using FindMoleculeSubstructure:
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