Update app.py

app.py

@@ -399,6 +399,24 @@ graph = builder.compile()
 
 @spaces.GPU
 def DockAgent(task, smiles, protein): # add variables as needed
+  '''
+  This Agent performs one task:
+  1. Docks a molecule in a protein based on the molecules's SMILES string and the protein name.
+
+  This docking is performed with AutoDockVina, through the DockString interface. Only a limited number of proteins are
+  available, and they are IGF1R, JAK2, KIT, LCK, MAPK14, MAPKAPK2, MET, PTK2, PTPN1, SRC, ABL1, AKT1, AKT2, CDK2, CSF1R, 
+  EGFR, KDR, MAPK1, FGFR1, ROCK1, MAP2K1, PLK1, HSD11B1, PARP1, PDE5A, PTGS2, ACHE, MAOB, CA2, GBA, HMGCR, NOS1, REN, 
+  DHFR, ESR1, ESR2, NR3C1, PGR, PPARA, PPARD, PPARG, AR, THRB, ADAM17, F10, F2, BACE1, CASP3, MMP13, DPP4, ADRB1, ADRB2, 
+  DRD2, DRD3, ADORA2A, CYP2C9, CYP3A4, and HSP90AA1.
+
+  Args:
+      task: the specific task to perform
+      smiles: the smiles string of the molecule to be studied
+      protein: the name of the protein for docking
+  Returns:
+      replies[-1]: a text string containing the requested information.
+      img: a blank image.
+  '''
 
   #if Similars_image.png exists, remove it
   if os.path.exists('Similars_image.png'):