get_chemical_mol: Get mol file by DTXSID or DTXCID

In ctxR: Utilities for Interacting with the 'CTX' APIs

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')

ctxR documentation built on April 12, 2025, 2:07 a.m.