Author: Wen Torng (05/2017)
Requirement: Theano (version 0.8.2), Python 2.7.15, PyTables

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	  Graph-3DCNN
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1. Generate the ptf files that describes the location of each protein patch
generate_protein_patch_ptf_file.py

2. Train Graph-3DCNN model
THEANO_FLAGS=floatX=float32 Design_Graph_3D.py train

- pocket_ff_to_box_backbone.py and graph_3DCNN.py process ptf files into voxel-protein patch representation and define Graph-CNN operations.


3. Evaluate Graph-3DCNN model
THEANO_FLAGS=floatX=float32 Design_Graph_3D.py eval