QuantumChemistry
SkeletalStructure
Calling Sequence
Parameters
Description
References
Examples
SkeletalStructure(molecule)
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
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.
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.
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
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