diff --git a/README.md b/README.md index 2162f54..7665e4f 100644 --- a/README.md +++ b/README.md @@ -10,6 +10,7 @@ This is the code repository for OctSurf: Efficient Hierarchical Voxel-based Mole ```angular2 cd pdbbind bash data_download.sh +cd .. ``` #### Set-up enviroment @@ -17,9 +18,9 @@ bash data_download.sh # 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 @@ -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