R/103-getDrugCAS.R
getMolFromCAS.Rd
Retrieve Drug Molecules in InChI Format from the CAS Database
getMolFromCAS(id, parallel = 5)
id | A character vector, as the CAS drug ID. |
---|---|
parallel | An integer, the parallel parameter, indicates how many
process the user would like to use for retrieving
the data (using RCurl), default is |
A length of id
character vector,
each element containing the corresponding drug molecule.
This function retrieves drug molecules in InChI format from the CAS database. CAS database only provides InChI data, so here we return the molecule in InChI format, users could convert them to SMILES format using Open Babel (http://openbabel.org/) or other third-party tools.
See getDrug
for retrieving drug molecules
in MOL and SMILES Format from other databases.
# NOT RUN { id = '52-67-5' # Penicillamine # }# NOT RUN { getMolFromCAS(id) # }