app

.ipynb_checkpoints/app-checkpoint.py

@@ -43,9 +43,9 @@ torch.manual_seed(1004)
 np.random.seed(1004)
 
 st.title('Sol-LLaMA')
-smiles_str = st.text_area('Enter SMILE string', value='CC(=C=C(C)C)C')
 
-file_path = './smiles_str.txt'
+
+# file_path = './smiles_str.txt'
 # # Open the file in write mode ('w') and write the content
 # with open(file_path, 'w') as file:
 #     file.write(smiles_str)
@@ -56,7 +56,10 @@ file_path = './smiles_str.txt'
 # solute_or_solvent = 'solute'
 
 solute_or_solvent = st.selectbox('Solute or Solvent', ['Solute', 'Solvent'])
-
+if solute_or_solvent == 'Solute':
+    smiles_str = st.text_area('Enter SMILE string', value='Clc1ccc(cc1)N(=O)=O')
+elif solute_or_solvent == 'Solvent':
+    smiles_str = st.text_area('Enter SMILE string', value='ClCCCl')
 
 class ChemLlama(nn.Module):
     def __init__(
@@ -309,3 +312,5 @@ if st.button('Predict'):
 # https://docs.streamlit.io/develop/api-reference/data/st.dataframe
 # https://docs.streamlit.io/get-started/tutorials/create-an-app
 # https://www.datacamp.com/tutorial/streamlit
+
+# https://huggingface.co/spaces/ttmn/chemllama-demo

app.py

@@ -43,9 +43,9 @@ torch.manual_seed(1004)
 np.random.seed(1004)
 
 st.title('Sol-LLaMA')
-smiles_str = st.text_area('Enter SMILE string', value='CC(=C=C(C)C)C')
 
-file_path = './smiles_str.txt'
+
+# file_path = './smiles_str.txt'
 # # Open the file in write mode ('w') and write the content
 # with open(file_path, 'w') as file:
 #     file.write(smiles_str)
@@ -56,7 +56,10 @@ file_path = './smiles_str.txt'
 # solute_or_solvent = 'solute'
 
 solute_or_solvent = st.selectbox('Solute or Solvent', ['Solute', 'Solvent'])
-
+if solute_or_solvent == 'Solute':
+    smiles_str = st.text_area('Enter SMILE string', value='Clc1ccc(cc1)N(=O)=O')
+elif solute_or_solvent == 'Solvent':
+    smiles_str = st.text_area('Enter SMILE string', value='ClCCCl')
 
 class ChemLlama(nn.Module):
     def __init__(
@@ -309,3 +312,5 @@ if st.button('Predict'):
 # https://docs.streamlit.io/develop/api-reference/data/st.dataframe
 # https://docs.streamlit.io/get-started/tutorials/create-an-app
 # https://www.datacamp.com/tutorial/streamlit
+
+# https://huggingface.co/spaces/ttmn/chemllama-demo