Skip to content

Instantly share code, notes, and snippets.

@justheuristic
Created December 16, 2016 11:03
Show Gist options
  • Select an option

  • Save justheuristic/fc86974d2c4d8cb86bb537f4235b53ab to your computer and use it in GitHub Desktop.

Select an option

Save justheuristic/fc86974d2c4d8cb86bb537f4235b53ab to your computer and use it in GitHub Desktop.
#http://chemspipy.readthedocs.io/en/latest/guide/install.html
import chemspipy as chpy
token = "<your token from http://chemspipy.readthedocs.io/en/latest/guide/intro.html#securitytoken>"
cs = chpy.ChemSpider(token)
n_samples = 10**5 #amount of molecules to save
import numpy as np
#seed random compound ids (~90% valid)
compound_ids = np.random.choice(58191596,size=n_samples,replace=False)
#you may need to avoid duplicates when downloading additional data
#the compound ids are avaliable through data['csid']
data = []
for i,csid in enumerate(compound_ids):
try:
info = cs.get_extended_compound_info(csid)
info['csid']=csid
data.append(info)
except chpy.errors.ChemSpiPyError: pass
if i%100==0:
print i,'/',len(compound_ids)
import pandas as pd
df = pd.DataFrame(data)
df.to_csv("./data.tsv",sep='\t')
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment