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Table 2 Model predictions when mutating the InChI of propan-1-ol with an out-of-vocabulary token

From: Translating the InChI: adapting neural machine translation to predict IUPAC names from a chemical identifier

InChIa

Predicted IUPAC name

InChI = 1S/C3H8O/c1-2–3-4/h4H,2-3H2,1H3

Propan-1-ol

InChI = 1S/C3H8#/c1-2–3-4/h4H,2-3H2,1H3

Propane

InChI = 1S/####O/c1-2–3-4/h4H,2-3H2,1H3

Propan-1-ol

InChI = 1S/C3H8O/c1-2–3-4/####2-3H2,1H3

Propan-1-one

InChI = 1S/C3H8O/c1-2–3-4/h4H,#########

Prop-1-en-1-ol

#########C3H8O/c1-2–3-4/h4H,2-3H2,1H3

Propan-1-ol

  1. aOut-of-vocabulary token depicted with #
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Journal of Cheminformatics

ISSN: 1758-2946

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