cs_convert {webchem} | R Documentation |
Convert identifiers using ChemSpider
Description
Submit one or more identifiers (CSID, SMILES, InChI, InChIKey or Mol) and return one or more identifiers in another format (CSID, SMILES, InChI, InChIKey or Mol).
Usage
cs_convert(query, from, to, verbose = getOption("verbose"), apikey = NULL)
Arguments
query |
character; query ID. |
from |
character; type of query ID. |
to |
character; type to convert to. |
verbose |
logical; should a verbose output be printed on the console? |
apikey |
character; your API key. If NULL (default),
|
Details
Not all conversions are supported. Allowed conversions:
CSID <-> InChI
CSID <-> InChIKey
CSID <-> SMILES
CSID -> Mol file
InChI <-> InChIKey
InChI <-> SMILES
InChI -> Mol file
InChIKey <-> Mol file
Value
Returns a vector containing the converted identifier(s).
Note
An API key is needed. Register at https://developer.rsc.org/ for an API key. Please respect the Terms & Conditions. The Terms & Conditions can be found at https://developer.rsc.org/terms.
References
https://developer.rsc.org/docs/compounds-v1-trial/1/overview
Eduard Szöcs, Tamás Stirling, Eric R. Scott, Andreas Scharmüller, Ralf B. Schäfer (2020). webchem: An R Package to Retrieve Chemical Information from the Web. Journal of Statistical Software, 93(13). doi:10.18637/jss.v093.i13.
Examples
## Not run:
cs_convert("BQJCRHHNABKAKU-KBQPJGBKSA-N",
from = "inchikey", to = "csid"
)
cs_convert("BQJCRHHNABKAKU-KBQPJGBKSA-N",
from = "inchikey", to = "inchi"
)
cs_convert("BQJCRHHNABKAKU-KBQPJGBKSA-N",
from = "inchikey", to = "mol"
)
cs_convert(160, from = "csid", to = "smiles")
## End(Not run)