Examples
Basic Examples (2)
Find the SMILES string from a chemical name:
Use a chemical name with defined stereochemistry:
Scope (2)
When given an invalid chemical name, ChemicalNameToSMILES will return a Failure identifying the uninterpretable portion of the name:
Fixing the typographical error allows the name to be parsed:
Options (2)
By default, ChemicalNameToSMILES will parse fragment names such as "oxo" and "keto" as radicals with unpaired electrons. Use the option "AllowRadicals" to disable this behavior:
When parsing a chemical substituent, it is possible to add dummy atoms at the relevant attachment points:
Version History
-
1.0.1
– 17 March 2023
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1.0.0
– 27 September 2019
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