Retrieve Drug Molecules in InChI Format from the CAS Database
A character vector, as the CAS drug ID.
An integer, the parallel parameter, indicates how many
process the user would like to use for retrieving
the data (using RCurl), default is
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.
A length of
id character vector,
each element containing the corresponding drug molecule.
Nan Xiao <https://nanx.me>
getDrug for retrieving drug molecules
in MOL and SMILES Format from other databases.
1 2 3
id = '52-67-5' # Penicillamine getMolFromCAS(id)
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