update nmrnet doc

chenggroup · Jan 22, 2025 · 3aa2c4f · 3aa2c4f
1 parent a737059
commit 3aa2c4f
Show file tree

Hide file tree

Showing 2 changed files with 15 additions and 3 deletions.
diff --git a/doc/manual/nmrnet.md b/doc/manual/nmrnet.md
@@ -19,14 +19,13 @@ pip install rdkit
 # Install pytorch
 # You can find your CUDA version from
 # https://pytorch.org/get-started/previous-versions/
-# for example:
+
 pip install torch==2.1.2 torchvision==0.16.2 torchaudio==2.1.2 --index-url https://download.pytorch.org/whl/cu118
 
 
 # Install unicore
 # You should download the version that matches your CUDA and Python from:
 # https://github.com/dptech-corp/Uni-Core/releases
-# for example:
 
 wget https://github.com/dptech-corp/Uni-Core/releases/download/0.0.3/unicore-0.0.1+cu118torch2.0.0-cp39-cp39-linux_x86_64.whl
 pip install unicore-0.0.1+cu118torch2.0.0-cp39-cp39-linux_x86_64.whl
@@ -56,9 +55,22 @@ ai2-kit feat nmrnet predict \
     --saved_dir  ./weight \
     --nmr_type solid --selected_atom H \
     --data_file tmp/nmr-demo.xyz
+    --fig_save_to nmr.png
+```
+
+The above command will predict the NMR of the `H` atom in the `tmp/nmr-demo.xyz` file.
+The prediction result will be print to stdout as the below:
+
 ```
+[25.572277 29.441292 29.615028 29.896814 29.590061 30.400713 29.576017
+ 15.920061 29.084885 29.069242 28.565197 28.77764  28.510954 28.849863
+ 14.738946 24.312784]
+```
+
+Since `--fig_save_to` is specified, the prediction result will be saved to `nmr.png`.
+
+<img src="../res/nmr.png" width="80%" style="display: block; margin: 0 auto;">
 
-The above command will predict the NMR of the `H` atom in the `tmp/nmr-demo.xyz` file using the NMRNet model in the `./weight/cv_seed_42_fold_0/checkpoint_best.pt` file.
 
 
 ## Citation

diff --git a/doc/res/nmr.png b/doc/res/nmr.png