Retrieve Drug Molecules in InChI Format from the CAS Database

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 or other third-party tools.

See also

See getDrug for retrieving drug molecules in MOL and SMILES Format from other databases.

Examples

id = '52-67-5'  # Penicillamine
# \donttest{
getMolFromCAS(id)# }
#> [1] "InChI=1/C5H11NO2S/c1-6(2)4(3-9)5(7)8/h4,9H,3H2,1-2H3,(H,7,8)"