extr_casrn_from_cid: Retrieve CASRN for PubChem CIDs
In extractox: Extract Tox Info from Various Databases
extr_casrn_from_cid R Documentation
Retrieve CASRN for PubChem CIDs
Description
This function retrieves the CASRN for a given set of PubChem Compound Identifiers (CID).
It queries PubChem through the webchem package and extracts the CASRN from
the depositor-supplied synonyms.
Usage
extr_casrn_from_cid(pubchem_ids, verbose = TRUE)
Arguments
pubchem_ids
A numeric vector of PubChem CIDs. These are unique identifiers
for chemical compounds in the PubChem database.
verbose
A logical value indicating whether to print detailed messages.
Default is TRUE.
Value
A data frame containing the CID, CASRN, and IUPAC name of the compound.
The returned data frame includes three columns:
- CID
The PubChem Compound Identifier.
- casrn
The corresponding CASRN of the compound.
- iupac_name
The IUPAC name of the compound.
- query
The pubchem_id queried.
See Also
Examples
# Example with formaldehyde and aflatoxin
cids <- c(712, 14434) # CID for formaldehyde and aflatoxin B1
extr_casrn_from_cid(cids)
extractox documentation built on April 4, 2025, 2:30 a.m.
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| extr_casrn_from_cid | R Documentation |
Retrieve CASRN for PubChem CIDs
Description
This function retrieves the CASRN for a given set of PubChem Compound Identifiers (CID).
It queries PubChem through the webchem package and extracts the CASRN from
the depositor-supplied synonyms.
Usage
extr_casrn_from_cid(pubchem_ids, verbose = TRUE)
Arguments
pubchem_ids |
A numeric vector of PubChem CIDs. These are unique identifiers for chemical compounds in the PubChem database. |
verbose |
A logical value indicating whether to print detailed messages. Default is TRUE. |
Value
A data frame containing the CID, CASRN, and IUPAC name of the compound. The returned data frame includes three columns:
- CID
The PubChem Compound Identifier.
- casrn
The corresponding CASRN of the compound.
- iupac_name
The IUPAC name of the compound.
- query
The pubchem_id queried.
See Also
Examples
# Example with formaldehyde and aflatoxin
cids <- c(712, 14434) # CID for formaldehyde and aflatoxin B1
extr_casrn_from_cid(cids)
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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