MoleculeRecognize

MoleculeRecognize[image]

recognizes a molecule in image and returns it as a Molecule object.

Details

  • MoleculeRecognize works with grayscale and color images.
  • Hydrogen atoms not explicitly included in the image are not added to the resulting molecule, but are instead treated as implicit. MoleculeModify["AddHydrogens"][mol] can be used to make them explicit for the molecule mol.
  • image should contain one or more 2D structure diagrams, returning a single Molecule object. Use ConnectedMoleculeComponents to retrieve the individual molecules.
  • Coordinates detected from the image are stored in the AtomDiagramCoordinates option in the returned expression.
  • Stereochemistry depicted by wedged and dashed bonds is automatically detected and stored in the StereochemistryElements option.

Examples

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Basic Examples  (2)

Recognize a molecule in an image:

Use MoleculePlot to visualize the result:

Recognize multiple molecules in an image:

Find corresponding entities:

Scope  (4)

Detect a molecule in a grayscale image:

This works equally well with a dark background:

The resulting molecules are equivalent:

Detect a molecule in a color image:

Common functional group abbreviations are recognized and expanded:

Delocalized electrons represented as a circle are detected:

Wolfram Research (2020), MoleculeRecognize, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeRecognize.html.

Text

Wolfram Research (2020), MoleculeRecognize, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeRecognize.html.

BibTeX

@misc{reference.wolfram_2021_moleculerecognize, author="Wolfram Research", title="{MoleculeRecognize}", year="2020", howpublished="\url{https://reference.wolfram.com/language/ref/MoleculeRecognize.html}", note=[Accessed: 15-May-2021 ]}

BibLaTeX

@online{reference.wolfram_2021_moleculerecognize, organization={Wolfram Research}, title={MoleculeRecognize}, year={2020}, url={https://reference.wolfram.com/language/ref/MoleculeRecognize.html}, note=[Accessed: 15-May-2021 ]}

CMS

Wolfram Language. 2020. "MoleculeRecognize." Wolfram Language & System Documentation Center. Wolfram Research. https://reference.wolfram.com/language/ref/MoleculeRecognize.html.

APA

Wolfram Language. (2020). MoleculeRecognize. Wolfram Language & System Documentation Center. Retrieved from https://reference.wolfram.com/language/ref/MoleculeRecognize.html