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Qinqing Liu committed Nov 17, 2020
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### Octree Generation Example (Optional)
Provide one example data 1A1E from refined-set.
Following steps can generate the points and build the OctSurf. (Default density for points is 6, and depth for OctSurf is 10.)
Following steps can generate the points and build the OctSurf. (Default density for points is 6, and depth for OctSurf is 10. Can be specified in octree_for_single.sh file)
We also provide python tool to parse the generated OctSurf, and visualize it by generating vtk files that can visualize in Paraview.
```angular2
cd pdbbind/data_example/pdbbind
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```
### CNN Modeling
#### prepare the data for modeling
First it will generate the points file for each complex in general, refined, core set. (The density of points can be specificed, low resolution OctSurf can use low density points to accelerate the process, here for depth=6 model, we use density 3. Can be specified in .sh file)
First it will generate the points file for each complex in general, refined, core set. (The density of points can be specificed in data_prepare_points.sh, low resolution OctSurf can use low density points to accelerate the process, here for depth=6 model, we use density 3.)
Then the points and labels will be transformed into tfrecords file.
```angular2
bash data_prepare_model.sh
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