diff --git a/.DS_Store b/.DS_Store index 85af8d6..6d64b5f 100644 Binary files a/.DS_Store and b/.DS_Store differ diff --git a/README.md b/README.md index 34c6c42..3b1144b 100644 --- a/README.md +++ b/README.md @@ -26,13 +26,13 @@ cd ../.. # set-up TF enviroment and compile cpp conda create -n OctSurf_env tensorflow-gpu==1.14.0 conda activate OctSurf_env -conda install -c conda-forge openbabel +conda install -c conda-forge openbabel==3.0.0 conda install -c conda-forge yacs tqdm pip install sklearn pip install matplotlib pip install seaborn # uncomment if want to visualize in Paraview -# pip install vtk +# pip install vtk==9.0.3 cd octree/external && git clone --recursive https://github.com/wang-ps/octree-ext.git @@ -82,7 +82,7 @@ python run_cls.py --config configs/train_resnet_depth6.yaml Specify the config files (the path for pretrained model/test dataset, network architecture, iterations etc) Test the pre-trained model on test dataset, and report the performance. ```angular2 -python test_reg_ave.py --config configs/test_resnet_depth6.yaml +python test_reg_model.py --config configs/test_resnet_depth6.yaml ``` ## Acknowledgments diff --git a/octree/.DS_Store b/octree/.DS_Store index 54d263c..24bba19 100644 Binary files a/octree/.DS_Store and b/octree/.DS_Store differ diff --git a/pdbbind/.DS_Store b/pdbbind/.DS_Store index 92970fb..127f8c2 100644 Binary files a/pdbbind/.DS_Store and b/pdbbind/.DS_Store differ diff --git a/pdbbind/python/utils.py b/pdbbind/python/utils.py index 6200758..9893863 100644 --- a/pdbbind/python/utils.py +++ b/pdbbind/python/utils.py @@ -670,27 +670,27 @@ def get_color_for_dep(depth, differ = True): if differ == False: color = 0 return color - if depth == 0: - color = 0 #[0, 0, 0] # white - elif depth == 1: - color = 1 # [255, 0, 0] # red - elif depth == 2: - color = 2 # [255, 128, 0] - elif depth == 3: - color = 3 #[255,255,0] - elif depth == 4: - color = 4 # [0, 255, 0] - elif depth == 5: - color = 5 #[0, 255, 255] - elif depth == 6: - color = 6 #[0, 0, 255] - elif depth == 7: - color = 7 # [255, 0 , 255] - elif depth == 8 : - color = 8 - else: - color = 9 - return color + # if depth == 0: + # color = 0 #[0, 0, 0] # white + # elif depth == 1: + # color = 1 # [255, 0, 0] # red + # elif depth == 2: + # color = 2 # [255, 128, 0] + # elif depth == 3: + # color = 3 #[255,255,0] + # elif depth == 4: + # color = 4 # [0, 255, 0] + # elif depth == 5: + # color = 5 #[0, 255, 255] + # elif depth == 6: + # color = 6 #[0, 0, 255] + # elif depth == 7: + # color = 7 # [255, 0 , 255] + # elif depth == 8 : + # color = 8 + # else: + # color = 9 + return depth # A better way is use class in vtk package, this solve the color issue to distinguish ligand, pocket. def vtk_writer(vtk_dic, file_name, shift = [0,0,0]): diff --git a/tensorflow/.DS_Store b/tensorflow/.DS_Store index 716f99a..78b5184 100644 Binary files a/tensorflow/.DS_Store and b/tensorflow/.DS_Store differ diff --git a/tensorflow/script/.DS_Store b/tensorflow/script/.DS_Store index 4769f01..c750a24 100644 Binary files a/tensorflow/script/.DS_Store and b/tensorflow/script/.DS_Store differ diff --git a/tensorflow/script/test_reg_model.py b/tensorflow/script/test_reg_model.py index 080f9eb..96b2ea0 100644 --- a/tensorflow/script/test_reg_model.py +++ b/tensorflow/script/test_reg_model.py @@ -28,5 +28,5 @@ if __name__ == '__main__': # solver = TFSolver(FLAGS.SOLVER, check_input) # solver.check_grids() - solver = TFSolver(FLAGS.SOLVER, get_output) + solver = TFSolver(FLAGS, get_output) solver.test_ave() \ No newline at end of file