Add more examples

README.md

@@ -13,6 +13,9 @@ Check out the configuration reference at https://huggingface.co/docs/hub/spaces-
 
 # Changelog
 
+## 1.03
+* Add more examples.
+
 ## 1.02
 * Update model.
 

app.py

@@ -33,8 +33,8 @@ from molbloom import buy
 
 
 what_new = '''
-### Version 1.02
-* Update model.
+### Version 1.03
+* Add more examples.
 '''
 
 
@@ -465,13 +465,19 @@ def Optimize_a_molecule():
     if 'compared' not in st.session_state:
         st.session_state.compared = False
     # with oab_sel_container.container():
-    ls_opt = ['-','Sorafenib','Pazopanib','Sunitinib']
     sample_mode = {
         '-':'',
-        'Sorafenib':'CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F',
-        'Pazopanib':'CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N',
-        'Sunitinib':'CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C'
+        'Sorafenib':Chem.CanonSmiles('CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F'),
+        'Pazopanib':Chem.CanonSmiles('CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N'),
+        'Sunitinib':Chem.CanonSmiles('CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C'),
+        'Cabozantinib':Chem.CanonSmiles('COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F'),
+        'Axitinib':Chem.CanonSmiles('CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4'),
+        'Lenvatinib':Chem.CanonSmiles('COC1=CC2=NC=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)NC4CC4)Cl'),
+        'Regorafenib':Chem.CanonSmiles('CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F'),
+        'Vandetanib':Chem.CanonSmiles('CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC'),
+        'Tivozanib': Chem.CanonSmiles('CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)Cl')
         }
+    ls_opt = list(sample_mode.keys())
     oam_sel_col = st.columns([3,7])
     with st.form('sel_smiles'):
         mode = oam_sel_col[0].selectbox("Select an example",options=ls_opt,on_change=reset_oam_state)