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NiklasTR committed Sep 8, 2022
1 parent 198954d commit 15f9325
Showing 1 changed file with 5 additions and 2 deletions.
7 changes: 5 additions & 2 deletions predict.py
Original file line number Diff line number Diff line change
Expand Up @@ -40,7 +40,7 @@ def predict(

# the dataurl go package does not like .sdf files, the input should be given in .txt - something to add to petri
small_molecule_library_sdf = os.path.splitext(small_molecule_library_destination)[0]+'.sdf'
print("converting library to sdf:" + small_molecule_library_sdf)
print("converting library to sdf: " + small_molecule_library_sdf)
os.system('mv ' + small_molecule_library_destination + ' ' + small_molecule_library_sdf)

# adding missings args, only works for one run_dir
Expand Down Expand Up @@ -90,7 +90,10 @@ def predict(
inference_VS_2.inference_from_files(args)

# moving the output file to the output directory
return(args.output_directory + '/ligands_predicted.sdf')
ouput_name = os.listdir(args.output_directory)[0]
print(ouput_name)

return(args.output_directory + ouput_name)

if __name__ == '__main__':
p = Predictor()
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