Retrieve Drug Molecules in MOL and SMILES Format from Databases

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.

Value

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

Details

This function retrieves drug molecules in MOL and SMILES format from five databases.

See also

See getProt for retrieving protein sequences from three databases.

Examples

id = c('DB00859', 'DB00860')
# \donttest{
getDrug(id, 'drugbank', 'smile')# }
#> Error in loadMolecules(tmpfile): The package "rcdk" is required to load molecular structures