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rgsrs

Tidy R client for the FDA Global Substance Registration System (GSRS) REST API. Retrieve substance metadata, synonyms, cross-reference codes, and chemical structure information for any of the 170 000+ registered substances.

No API key required.

Installation

# install.packages("pak")
pak::pak("c1au6i0/rgsrs")

Functions

Function	Description
`gsrs_search()`	Free-text or Lucene-syntax search
`gsrs_substance()`	Substance metadata by UNII (vectorised)
`gsrs_names()`	All registered synonyms for a UNII
`gsrs_codes()`	Cross-reference codes for a UNII, with optional `code_system` filter
`gsrs_unii_from_name()`	Resolve a substance name to its UNII
`gsrs_structure()`	Chemical structure data (SMILES, formula, MW, InChI, …) by UNII
`gsrs_structure_search()`	Substructure / similarity / exact search by SMILES
`gsrs_chem_info()`	Chemical structure info from any identifier: name, CAS, UNII, InChIKey, or SMILES
`gsrs_hierarchy()`	Parent/child relationship tree for a UNII
`gsrs_all()`	Convenience wrapper: substance + names + codes + structure + hierarchy
`gsrs_browse()`	Page through the full GSRS substance catalogue
`gsrs_vocabularies()`	Retrieve controlled vocabulary terms
`write_dataframes_to_excel()`	Write a named list of data frames to `.xlsx`

Usage

library(rgsrs)

# Search
gsrs_search("aspirin", top = 5)

# Fetch by UNII (aspirin = R16CO5Y76E)
gsrs_substance("R16CO5Y76E")

# All synonyms
gsrs_names("R16CO5Y76E")

# Cross-references – all systems
gsrs_codes("R16CO5Y76E")

# Cross-references – CAS only
gsrs_codes("R16CO5Y76E", code_system = "CAS")

# Name → UNII
gsrs_unii_from_name(c("aspirin", "ibuprofen"))

# Chemical structure info by name
gsrs_chem_info(c("aspirin", "ibuprofen"), type = "name")

# Chemical structure info by CAS number
gsrs_chem_info(c("50-78-2", "15687-27-1"), type = "cas")

# Chemical structure info by UNII
gsrs_chem_info("R16CO5Y76E", type = "unii")

# Chemical structure info by InChIKey
gsrs_chem_info("BSYNRYMUTXBXSQ-UHFFFAOYSA-N", type = "inchikey")

# Chemical structure info by SMILES (exact match)
gsrs_chem_info("CC(=O)Oc1ccccc1C(=O)O", type = "smiles")

# Everything at once
out <- gsrs_all("R16CO5Y76E")
str(out, max.level = 1)

All functions accept a verbose argument (default TRUE) and return tidy data frames with a query column tracking the input identifier. Failed lookups return NULL with a warning rather than throwing an error.

License

These binaries (installable software) and packages are in development.
They may not be fully stable and should be used with caution. We make no claims about them.
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