This function takes a vector of chemical identifiers as input, resolves them
using chemi_resolver_lookup, and then uses an external API to predict their properties.
It sends a POST request to the API endpoint, passing the resolved chemical names
in the request body.
Usage
chemi_predict(query, report = "JSON")
Arguments
- query
A character vector of chemical identifiers to predict properties for.
- report
A character string specifying the report format. Must be one of
"UNKNOWN", "SDF", "SMI", "MOL", "CSV", "TSV", "JSON", "XLSX", "PDF", "HTML",
"XML", or "DOCX". Defaults to "JSON".
Value
A list containing the API response. Returns NULL if the
API returns no results for a given query.
Examples
if (FALSE) { # \dontrun{
# Example usage with a single identifier:
predicted_properties <- chemi_predict(c("aspirin"))
print(predicted_properties)
# Example usage with multiple identifiers:
predicted_properties <- chemi_predict(c("aspirin", "ibuprofen", "water"))
print(predicted_properties)
} # }
