Update README.md

README.md

@@ -17,49 +17,49 @@ short_description: app to generate and view beta-lactam molecules
 
 This application demonstrates a drug discovery pipeline that allows users to:
 
-Generate novel beta-lactam molecules using a generative AI model.
-View the generated molecules with options to display and copy SMILES or SAFE strings.
-Predict ADMET properties for the generated molecules using ADMET-AI.
+* Generate novel beta-lactam molecules using a generative AI model.
+* View the generated molecules with options to display and copy SMILES or SAFE strings.
+* Predict ADMET properties for the generated molecules using ADMET-AI.
 
 ## Features
 
-Molecule Generation:
-Generates up to 5 beta-lactam molecules at a time.
-Users can adjust the creativity (temperature) of the generation process.
-Generated molecules are named 'Mol01' to 'Mol05'.
-Molecule Viewing:
-Displays molecule structures using Streamlit.
-Option to view molecules as SMILES or SAFE strings.
-Provides copy-to-clipboard functionality for molecule strings.
-ADMET Property Prediction:
-Integrates ADMET-AI to predict properties such as absorption, distribution, metabolism, excretion, and toxicity.
-Displays predicted properties alongside each molecule.
+* Molecule Generation:
+  * Generates up to 5 beta-lactam molecules at a time.
+  * Users can adjust the creativity (temperature) of the generation process.
+  * Generated molecules are named 'Mol01' to 'Mol05'.
+* Molecule Viewing:
+  * Displays molecule structures using Streamlit.
+  * Option to view molecules as SMILES or SAFE strings.
+  * Provides copy-to-clipboard functionality for molecule strings.
+* ADMET Property Prediction:
+  * Integrates ADMET-AI to predict properties such as absorption, distribution, metabolism, excretion, and toxicity.
+  * Displays predicted properties alongside each molecule.
 
 ## How to Use the App
 
-Set Generation Parameters:
-Use the sidebar to adjust the creativity (temperature) slider.
-Select the number of molecules to generate (maximum of 5).
-Choose String Format:
-Select whether to display molecule strings as SMILES or SAFE.
-Generate Molecules:
-Click the 'Generate Molecules' button.
-Generated molecules will appear with their structures, strings, and predicted ADMET properties.
-Copy Molecule Strings:
-Use the 'Copy' button under each molecule to copy the SMILES or SAFE string to your clipboard.
-Installation and Deployment
+1. Set Generation Parameters:
+  * Use the sidebar to adjust the creativity (temperature) slider.
+  * Select the number of molecules to generate (maximum of 5).
+2. Choose String Format:
+  * Select whether to display molecule strings as SMILES or SAFE.
+3. Generate Molecules:
+  * Click the 'Generate Molecules' button.
+  * Generated molecules will appear with their structures, strings, and predicted ADMET properties.
+4. Copy Molecule Strings:
+  * Use the 'Copy' button under each molecule to copy the SMILES or SAFE string to your clipboard.
+
 
 
 ## Technical Details
 
-Generative Model: Utilizes a pre-trained BART model fine-tuned on beta-lactam structures.
-ADMET Predictions: Uses the ADMET-AI library to predict molecular properties.
-Visualization: Employs RDKit and SAFE encoding for molecule rendering.
-Frameworks and Libraries:
-Streamlit for the web interface.
-Transformers library for model loading and generation.
-RDKit for cheminformatics.
-Pandas for data manipulation.
+* Generative Model: Uses the model: 'seyonec/PubChem10M_SMILES_BPE_450k' fine-tuned on beta-lactam structures.
+* ADMET Predictions: Uses the ADMET-AI library to predict molecular properties.
+* Visualization: Employs RDKit and SAFE encoding for molecule rendering.
+* Frameworks and Libraries:
+  * Streamlit for the web interface.
+  * Transformers library for model loading and generation.
+  * RDKit for cheminformatics.
+
 
 
 
@@ -72,4 +72,5 @@ This project is licensed under the terms of the MIT license.
 
 ADMET-AI: For providing tools to predict ADMET properties.
 OpenAI and Hugging Face: For models and tools used in molecule generation.
-RDKit: For cheminformatics functionalities.
+RDKit: For cheminformatics functionalities.
+***Cite other papers here as well***