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Script to retrieve predicted targets from ChEMBL for an input list of ChEMBL compounds
import os
import sys
import pandas as pd # uses pandas python module to view and analyse data
import requests # this is used to access json files
# call the 'target prediction' API to find the predicted targets of our list of compounds:
def find_predicted_targets_of_compounds(cmpd_chembl_ids):
# For the identified compounds, extract their predicted targets from the 'target prediction' ChEMBL API.
# Specify the input parameters:
cmpd_chembl_ids = ",".join(cmpd_chembl_ids[0:]) #Amend the format of the text string of compounds so that it is suitable for the API call
limit = 100 #Limit the number of records pulled back for each url call
# Set up the call to the ChEMBL 'molecule' API
# Remember that there is a limit to the number of records returned in any one API call (default is 20 records, maximum is 1000 records)
# So need to iterate over several pages of records to gather all relevant information together!
url_stem = "" #This is the stem of the url
url_full_string = url_stem + "/chembl/api/data/target_prediction.json?molecule_chembl_id__in={}&limit={}".format(cmpd_chembl_ids, limit) #This is the full url with the specified input parameters
url_full = requests.get( url_full_string ).json() #This calls the information back from the API using the 'requests' module, and converts it to json format
url_targetpredictions = url_full['target_predictions'] #This is a list of the results for target predictions
# This 'while' loop iterates over several pages of records (if required), and collates the list of results
while url_full['page_meta']['next']:
url_full = requests.get(url_stem + url_full['page_meta']['next']).json()
url_targetpredictions = url_targetpredictions + url_full['target_predictions'] #Add result (as a list) to previous list of results
no_predictions = len(url_targetpredictions)
if no_predictions == 0:
# print("No predictions for compounds",cmpd_chembl_ids)
targ_df = pd.DataFrame(url_targetpredictions)
# Convert the list of results into a Pandas dataframe:
targ_df = pd.DataFrame(url_targetpredictions)
# Print out some useful information:
# print("This is the url string that calls the 'Target prediction' API with the specified query\n{}".format(url_full_string) )
# print("\nThese are the available columns for the Target prediction API:\n{}".format(targ_df.columns))
# Select only relevant columns:
targ_df = targ_df[[ 'molecule_chembl_id','probability', 'target_accession', 'target_chembl_id', 'value']]
# print targ_df
return targ_df
# read in the input list of compounds of interest:
def read_input_list_of_compounds(input_compoundlist_file, output_file):
cnt = 0
# open the output file:
with open(output_file, 'w') as f:
# read in the list of compounds:
compounds = list() # create an empty list to store the compounds in
inputfileObj = open(input_compoundlist_file, "r")
compound_set_count = 0 # we will retrieve data for 10 compounds at a time
for line in inputfileObj:
line = line.rstrip()
temp = line.split()
compound = temp[0] # e.g. CHEMBL10
cnt += 1
# if the list of compounds has 10 compounds, find the compound info. for these compounds:
if len(compounds) == 10:
compound_set_count += 1
# using a list of known compounds, find predicted targets for those compounds:
print(cnt,"Finding predicted targets for compounds",compounds)
targ_df = find_predicted_targets_of_compounds(compounds)
# Export the data frame to a csv file:
# Followed expamples from
# and and
if compound_set_count == 1:
targ_df.to_csv(f, sep="\t", index=None, header=True) # only write a header for the first set of 10 targets
targ_df.to_csv(f, sep="\t", index=None, header=False)
# empty the list of compounds:
compounds.clear() # from
# if there are some compounds left in the compound list, find their predicted targets:
if len(compounds) > 0:
# find the predicted targets for these targets:
print(cnt,"Finding predicted targets for compounds",compounds)
targ_df = find_predicted_targets_of_compounds(compounds)
targ_df.to_csv(f, sep="\t", index=None, header=False)
def main():
# check the command-line arguments:
if len(sys.argv) != 3 or os.path.exists(sys.argv[1]) == False:
print("Usage: %s input_compoundlist_file output_file" % sys.argv[0])
input_compoundlist_file = sys.argv[1] # input file with a list of ChEMBL compounds of interest
output_file = sys.argv[2]
# read in the input list of compounds of interest:
print("Reading in compound list...")
read_input_list_of_compounds(input_compoundlist_file, output_file)
if __name__=="__main__":
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