getMolFromCAS: Retrieve Drug Molecules in InChI Format from the CAS Database

In Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

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.

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.

Value

A length of id character vector, each element containing the corresponding drug molecule.

Author(s)

Nan Xiao <https://nanx.me>

See Also

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

Examples

id = '52-67-5'  # Penicillamine

getMolFromCAS(id)

Example output

[1] "InChI=NA"

Rcpi documentation built on Nov. 8, 2020, 8:23 p.m.