Update README.md

README.md

@@ -1,4 +1,4 @@
-#install
+#Install
     
     conda create -n druggpt python=3.7
     conda activate druggpt
@@ -9,3 +9,20 @@
     pip install scipy scikit-learn
     conda install -c openbabel openbabel
 
+#How to use
+
+    Download the drug_generator.py file.
+    Activate the druggpt environment using conda activate druggpt.
+    Navigate to the directory containing the drug_generator.py file using cd path/to/directory.
+    Run the script with the desired arguments, such as the protein sequence, ligand prompt, number of molecules to generate, and output directory.
+
+#Example usage:
+    ##If you want to input a protein FASTA file,
+    python drug_generator.py -f bcl2.fasta -n 50
+    
+    ##If you want to input the amino acid sequence of the protein,
+    python drug_generator.py -p MAKQPSDVSSECDREGRQLQPAERPPQLRPGAPTSLQTEPQGNPEGNHGGEGDSCPHGSPQGPLAPPASPGPFATRSPLFIFMRRSSLLSRSSSGYFSFDTDRSPAPMSCDKSTQTPSPPCQAFNHYLSAMASMRQAEPADMRPEIWIAQELRRIGDEFNAYYARRVFLNNYQAAEDHPRMVILRLLRYIVRLVWRMH -n 50
+    
+    ##If you want to provide a prompt for the ligand
+    python drug_generator.py -f bcl2.fasta -l COc1ccc(cc1)C(=O) -n 50
+