getDrug: Retrieve Drug Molecules in MOL and SMILES Format from...

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

Retrieve Drug Molecules in MOL and SMILES Format from Databases

Description

Retrieve Drug Molecules in MOL and SMILES Format from Databases

Usage

getDrug(
  id,
  from = c("pubchem", "chembl", "cas", "kegg", "drugbank"),
  type = c("mol", "smile"),
  parallel = 5
)

Arguments

id	A character vector, as the drug ID(s).
from	The database, one of 'pubchem', 'chembl', 'cas', 'kegg', 'drugbank'.
type	The returned molecule format, mol or smile.
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 MOL and SMILES format from five databases.

Value

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

See Also

See getProt for retrieving protein sequences from three databases.

Examples

id = c('DB00859', 'DB00860')

getDrug(id, 'drugbank', 'smile')

nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.