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Update README.md
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Qinqing Liu committed Nov 3, 2020
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13 changes: 9 additions & 4 deletions README.md
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Expand Up @@ -10,16 +10,17 @@ This is the code repository for OctSurf: Efficient Hierarchical Voxel-based Mole
```angular2
cd pdbbind
bash data_download.sh
cd ..
```

#### Set-up enviroment
```angular2
# compile java
cd pdbbind/java
javac -cp cdk-2.3-SNAPSHOT.jar Surface_for_single.java
cd ../..
# compile cpp
cd ../../
cd octree/external && git clone --recursive https://github.com/wang-ps/octree-ext.git
cd .. && mkdir build && cd build
cmake .. && cmake --build . --config Release
Expand All @@ -30,27 +31,31 @@ conda create -n OctSurf_env tensorflow-gpu==1.14.0
conda activate OctSurf_env
conda install -c conda-forge yacs tqdm
pip install -U openbabel
cmake .. -DUSE_CUDA=ON && make
cd ../../tensorflow/libs
python build.py
cd ../../
```

#### Octree Generation Example
```angular2
cd pdbbind/data_folder/refined-set/1a1e
bash ../octree_for_single.sh
cd ../../../..
# visualization
pip install vtk
cd ../../../../visualize octree_parse.py
cd visualize
python octree_parse.py
cd ../
```
#### CNN modeling

- prepare the data
```angular2
cd pdbbind
bash data_prepare_model.sh
cd ..
```
- train model
```angular2
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