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deprecate inchi, inchikey, smiles
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sierra-moxon committed Jan 24, 2025
1 parent 771cae4 commit 9f0fbaa
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3 changes: 3 additions & 0 deletions src/schema/core.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -1781,13 +1781,16 @@ slots:
range: string

inchi_key:
deprecated: true
range: string
notes:
- "key set to false due to rare collisions: Pletnev I, Erin A, McNaught A, Blinov K, Tchekhovskoi D, Heller S (2012) InChIKey collision resistance: an experimental testing. J Cheminform. 4:12"
inchi:
deprecated: true
range: string

smiles:
deprecated: true
description: >-
A string encoding of a molecular graph, no chiral or isotopic information. There are usually a large number of valid SMILES which represent a given structure. For example, CCO, OCC and C(O)C all specify the structure of ethanol.
multivalued: true
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