| S9a8m added a comment. |
Using code below, running in blocks of 500. Make sure to change the destination for the csv file.
# -*- coding: utf-8 -*- """ Created on Sat Oct 27 11:42:39 2018
@author: Sam
"""
import requests
import pandas as pd
import json
nomass_pubchems = [int(chem["pubchem"]) for chem in json.loads(open("C:/Users/Sam/Desktop/no_mass_chems (1).json").read())]
chemicals=[]
for n in range(len(nomass_pubchems)):
try:
file = requests.get("https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/compound/"+str(nomass_pubchems[n])+"/JSON/?")
data = ""
name = data.split('"Record Title",\n "StringValue": ')[1].split('\n')[0]
try:
IUPACname = data.split('"Name": "IUPAC')[1].split('Value": ')[1].split('\n')[0]
except:
IUPACname = 'N/A'
formula = data.split('"Molecular Formula",\n "StringValue": ')[1].split('\n')[0]
molWeight = data.split("Molecular Weight")[1].split('"NumValue": ')[1].split(",")[0]
def_stereocount = data.split("Defined Atom Stereocenter Count")[1].split('NumValue": ')[1].split('\n')[0]
chemicals.append([name, IUPACname, formula, molWeight, def_stereocount])
except:
print("Exception raised: PubChem compound #{:}".format(nomass_pubchems[n]))
col_name=["name", "IUPAC", "Formulae", "Mr", "Stereo"]
df = pd.DataFrame(chemicals, columns=col_name)
df.to_csv('C:/Users/Sam/Desktop/chemical_database.csv', sep=',', index=False)
print(df)TASK DETAIL
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To: S9a8m
Cc: BorDeh, Vemonet, Freddytuxworth, Husky, Laffano, S9a8m, A_ka_es, Teffubud, Dinadineke, Arybolab, Dja, Elvalente, Nandana, tabish.shaikh91, Lahi, Gq86, GoranSMilovanovic, Soteriaspace, Jayprakash12345, JakeTheDeveloper, QZanden, merbst, LawExplorer, DDJJ, Harmonia_Amanda, Spinster, Jane023, Wikidata-bugs, aude, TheDJ, Mbch331, valhallasw
Cc: BorDeh, Vemonet, Freddytuxworth, Husky, Laffano, S9a8m, A_ka_es, Teffubud, Dinadineke, Arybolab, Dja, Elvalente, Nandana, tabish.shaikh91, Lahi, Gq86, GoranSMilovanovic, Soteriaspace, Jayprakash12345, JakeTheDeveloper, QZanden, merbst, LawExplorer, DDJJ, Harmonia_Amanda, Spinster, Jane023, Wikidata-bugs, aude, TheDJ, Mbch331, valhallasw
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