Snippets

Biosig Lab toxCSM API for SDF - POST

Created by Alex de Sá

File toxcsm_api_sdf_post.py Added

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+import argparse
+import requests
+import sys
+
+URL = "http://http://biosig.unimelb.edu.au/tox_csm/api/predict"
+
+def main(args):   
+    params = {
+        "email_address": args.email_address,
+        "pred_type": args.pred_type
+    }
+    smiles_to_submit = {"sdf": open(args.sdf,"r")}
+
+    req = requests.post(URL, data=params, files=smiles_to_submit)
+    print(req.json())
+    return True
+
+if __name__ == "__main__":
+    parser = argparse.ArgumentParser(description='Job submission for a single SMILES')
+    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="")
+
+    args = parser.parse_args()
+    if args.smiles_file == None:
+        print('usage: python toxcsm_api_sdf_post.py --sdf SDF [--pred_type PREDICTION_TYPE] [--email_address YOUR_EMAIL]')
+        sys.exit(1)
+
+    main(args)
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