getMolFromCAS: Retrieve Drug Molecules in InChI Format from the CAS Database
Description
Retrieve Drug Molecules in InChI Format from the CAS Database
Usage
getMolFromCAS(id, parallel = 5)
Arguments
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 5.
For regular cases, we recommend a number less than 20.
Value
A length of id character vector,
each element containing the corresponding drug molecule.
Details
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 Also
See getDrug for retrieving drug molecules
in MOL and SMILES Format from other databases.