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QuantumChemistry

  

SkeletalStructure

  

 

Calling Sequence

Parameters

Description

References

Examples

Calling Sequence

SkeletalStructure(molecule)

Parameters

molecule

-

string, integer; name of the molecule as a string, CID number as an integer, or SMILES formula (see below for format)

options

-

(optional) equation(s) of the form option = value where option is one of view or file

Description

• 

SkeletalStructure returns the 2D image (skeletal formula) of a molecule.

• 

The molecule can be a name, CID number, or SMILES formula in the format "smiles=formula".

• 

The optional keyword view can be set to "worksheet" (default) or "maplet" to display the image in the worksheet or a Maplet.

• 

The optional keyword file can be set to a string containing a filename to export the image to a graphics file.  The extension of the filename, png, .jpg, .tif, or .bmp, automatically determines the type of exported graphics file, PNG, JPG, TIF, or BMP, respectively.  The filename can contain the full path such as "C:/Users/User/Benzene.png" or the directory can be set with the currentdir command.  Note that the user must have write permissions for the selected directory.

References

Kim S, Chen J, Cheng T, Gindulyte A, He J, He S, Li Q, Shoemaker BA, Thiessen PA, Yu B, Zaslavsky L, Zhang J, Bolton EE. PubChem 2023 update. Nucleic Acids Res. 2023 Jan 6;51(D1):D1373-D1380. doi:10.1093/nar/gkac956. PMID: 36305812.

Examples

withQuantumChemistry:

Consider the molecule aspirin

SkeletalStructureaspirin;

or the non-steroidal anti-inflammatory drug (NSAID) Zaltoprofen

SkeletalStructureZaltoprofen;

or, using its SMILES formula, melatonin

SkeletalStructuresmiles=CC(=O)NCCC1=CNc2c1cc(OC)cc2;

 

See Also

MolecularGeometry
MolecularDictionary