tensorflow gpu

[ydzdfci]

I'm running individual modules of template-free forward predictor.

1. Is there an option or argument that I can run the script using gpu? I will run about millions building blocks and it will cost long time. Do you have any suggestions on large amount batch process? Thanks
2. I got different results between individual modules and online predictor
   For example, react1: NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1, react2: O=C(CSC1=CCS(=O)(=O)C1)Nc1ccccc1
   From askcos.mit.edu, I input those two reactants in the fields and leave solvent blank.
   The result shows O=C(CSC1CCS(=O)(=O)C1)Nc1ccccc1 with prob of 0.8978.
   However, from python askcos/synthetic/evaluation/template_free.py 'NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1.O=C(CSC1=CCS(=O)(=O)C1)Nc1ccccc1', I got NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 with prob of 0.9059. This predicted product is actually one of the reactant.
   Thanks