Snippets

Biosig Lab toxCSM API for SDF - POST

Updated by Alex de Sá
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File toxcsm_api_sdf_post.py Modified

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 import requests
 import sys
 
-URL = "http:/biosig.unimelb.edu.au/tox_csm/api/predict"
+URL = "https://biosig.lab.uq.edu.au/toxcsm/api/predict"
 
 def main(args):   
     params = {
Updated by Alex de Sá
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File toxcsm_api_sdf_post.py Modified

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 if __name__ == "__main__":
     parser = argparse.ArgumentParser(description='Job submission for a single SDF')
-    parser.add_argument('--sdf',  dest='sdf', type=str, help='SDF containing several molecules.', required=False, default=None)    
+    parser.add_argument('--sdf',  dest='sdf', type=str, help='SDF containing several molecules (at most, 1000 molecules).', required=False, default=None)    
     parser.add_argument('--pred_type',  dest='pred_type', type=str, help='prediction mode: all (default), organic, environmental, human_dose_response, nuclear_response, stress_response', required=False, default="all") 
-    parser.add_argument('--email_address',  dest='email_address', type=str, help='Email Address', required=False, default="")
+    parser.add_argument('--email_address',  dest='email_address', type=str, help='E-mail address string', required=False, default="")
 
     args = parser.parse_args()
     if args.sdf == None:
Updated by Alex de Sá
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File toxcsm_api_sdf_post.py Modified

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     return True
 
 if __name__ == "__main__":
-    parser = argparse.ArgumentParser(description='Job submission for a single SMILES')
+    parser = argparse.ArgumentParser(description='Job submission for a single SDF')
     parser.add_argument('--sdf',  dest='sdf', type=str, help='SDF containing several molecules.', required=False, default=None)    
     parser.add_argument('--pred_type',  dest='pred_type', type=str, help='prediction mode: all (default), organic, environmental, human_dose_response, nuclear_response, stress_response', required=False, default="all") 
-    parser.add_argument('--email_address',  dest='email_address', type=str, help='Single SMILES String', required=False, default="")
+    parser.add_argument('--email_address',  dest='email_address', type=str, help='Email Address', required=False, default="")
 
     args = parser.parse_args()
     if args.sdf == None:
Updated by Alex de Sá
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File toxcsm_api_sdf_post.py Modified

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     parser.add_argument('--email_address',  dest='email_address', type=str, help='Single SMILES String', required=False, default="")
 
     args = parser.parse_args()
-    if args.smiles_file == None:
+    if args.sdf == None:
         print('usage: python toxcsm_api_sdf_post.py --sdf SDF [--pred_type PREDICTION_TYPE] [--email_address YOUR_EMAIL]')
         sys.exit(1)
Updated by Alex de Sá
View revision

File toxcsm_api_sdf_post.py Modified

  • Ignore whitespace
  • Hide word diff 
 import requests
 import sys
 
-URL = "http://http://biosig.unimelb.edu.au/tox_csm/api/predict"
+URL = "http:/biosig.unimelb.edu.au/tox_csm/api/predict"
 
 def main(args):   
     params = {
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