Wolfram Function Repository
Instant-use add-on functions for the Wolfram Language
Function Repository Resource:
Convert a chemical name into a SMILES identifier string
ResourceFunction["NameToSMILES"]["name"] returns a SMILES string corresponding to the given chemical name. |
Find the SMILES string from a chemical name:
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Use a chemical name with defined stereochemistry:
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When given an invalid chemical name, NameToSMILES will return a Failure identifying the uninterpretable portion of the name:
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Fixing the typographical error allows the name to be parsed:
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By default, NameToSMILES will parse fragment names such as “oxo” and “keto” as radicals with unpaired electrons. Use the option "AllowRadicals" to disable this behavior:
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When parsing a chemical substituent, it is possible to add dummy atoms at the relevant attachment points:
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Wolfram Language 12.0 (April 2019) or above
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