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Type:
Change Request
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Resolution: Persuasive
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Priority:
Medium
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FHIR Core (FHIR)
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R5
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Biomedical Research & Regulation
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SubstanceDefinition
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Rik Smithies / Peter Bomberg: 13-0-0
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Enhancement
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Compatible, substantive
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Yes
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R5
We need a new element in SubstanceDefinition.Structure.representation to capture the format of the chemical structure data file.
New Element: SubstanceDefinition.Structure.representation.format
(FDA PQ/CMC Data element name – Chemical Structure Data File Type)
DRAFT Definition: A format name or abbreviation that identifies a file structure. Examples: SMILES, MOLFILE, etc.
CodeableConcept and Cardinality: 1..1
FDA PQ/CMC list of values:
| SMILES | Simplified Molecular Input Line Entry System |
| SDF | Structure Data File |
| MOLFILE | MDL Molfile |
| InChi File (small molecule) | IUPAC Chemical Identifier |
| PDB | Protein Data Bank |
| mmCIF (large molecules) | macromolecular Crystallographic Information Framework |
