kjappelbaum
commented
4 weeks ago For GHS
import re
import pubchempy as pcp
import requests
canon_smiles = get_canonical_smiles(input)
cid = pcp.get_compounds(smiles, "smiles")[0].cid
# regex GHS pictograms
regex_ghs = "GHS[0-9]{2}"
request_json = requests.get(
f"https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/compound/{cid}/JSON/?response_type=display&heading=GHS%20Classification"
).json()
import regex as re
return str(re.findall(regex_ghs, request_json))
to implement access to safety information from PubChem