get_chemical_mol {ctxR}

Get mol file by DTXSID or DTXCID

Description

Get mol file by DTXSID or DTXCID

Usage

get_chemical_mol(
  DTXSID = NULL,
  DTXCID = NULL,
  API_key = NULL,
  Server = chemical_api_server,
  verbose = FALSE
)

Arguments

DTXSID

Chemical identifier DTXSID

DTXCID

Chemical identifier DTXCID

API_key

The user-specific API key

Server

The root address for the API endpoint

verbose

A logical indicating if some “progress report” should be given.

Value

A character string giving a mol file representation

Examples

# Pull mol file for BPA by dtxsid
bpa_mol <- get_chemical_mol(DTXSID = 'DTXSID7020182')
# Pull mol file for BPA by dtxcid
bpa_mol <- get_chemical_mol(DTXCID = 'DTXCID30182')