jinysun commited on
Commit
b235a50
·
verified ·
1 Parent(s): 187ddfc

Update app.py

Browse files
Files changed (1) hide show
  1. app.py +5 -1
app.py CHANGED
@@ -49,19 +49,23 @@ with col4:
49
  option ="example"
50
  molecule = 'O=C(C(C=C(F)C(F)=C1)=C1C/2=C(C#N)/C#N)C2=C/C3=C(CCCCCCCCCCC)C(S4)=C(S3)C5=C4C6=C(N5CC(CC)CCCC)C7=C(C(SC8=C9SC(/C=C%10C(C(C=C(F)C(F)=C%11)=C%11C\%10=C(C#N)C#N)=O)=C8CCCCCCCCCCC)=C9N7CC(CC)CCCC)C%12=NSN=C6%12'
51
  do = 'CCCCC(CC)CC1=C(F)C=C(C2=C3C=C(C4=CC=C(C5=C6C(=O)C7=C(CC(CC)CCCC)SC(CC(CC)CCCC)=C7C(=O)C6=C(C6=CC=C(C)S6)S5)S4)SC3=C(C3=CC(F)=C(CC(CC)CCCC)S3)C3=C2SC(C)=C3)S1'
52
- st.subheader("💗**PCE prediction**")
53
  if option =="🎈Acceptor":
54
  st.subheader("👨‍🔬**Input the SMILES of Acceptor Molecule**")
55
  molecule = st.text_input("👨‍🔬**Input the SMILES of Acceptor Molecule**", label_visibility="hidden" )
56
  acceptor= st_ketcher(molecule )
 
57
  st.subheader(f"🏆**New SMILES of edited acceptor molecules**: {acceptor}")
 
58
  st.subheader(":black[**🧡Input the SMILES of Donor Molecule**]")
59
  donor= st.text_input(":black[**🧡Input the SMILES of Donor Molecule**]", label_visibility="hidden")
60
  if option =="🎈Donor":
61
  st.subheader("👨‍🔬**Input the SMILES of Donor Molecule**" )
62
  do= st.text_input("👨‍🔬**Input the SMILES of Donor Molecule**" , label_visibility="hidden")
63
  donor = st_ketcher(do)
 
64
  st.subheader(f"🏆**New SMILES of edited donor molecules**: {donor}")
 
65
  st.subheader(":black[**🧡Input the SMILES of Acceptor Molecule**]")
66
  acceptor = st.text_input(":black[**🧡Input the SMILES of Acceptor Molecule**]", label_visibility="hidden")
67
  if option =="example":
 
49
  option ="example"
50
  molecule = 'O=C(C(C=C(F)C(F)=C1)=C1C/2=C(C#N)/C#N)C2=C/C3=C(CCCCCCCCCCC)C(S4)=C(S3)C5=C4C6=C(N5CC(CC)CCCC)C7=C(C(SC8=C9SC(/C=C%10C(C(C=C(F)C(F)=C%11)=C%11C\%10=C(C#N)C#N)=O)=C8CCCCCCCCCCC)=C9N7CC(CC)CCCC)C%12=NSN=C6%12'
51
  do = 'CCCCC(CC)CC1=C(F)C=C(C2=C3C=C(C4=CC=C(C5=C6C(=O)C7=C(CC(CC)CCCC)SC(CC(CC)CCCC)=C7C(=O)C6=C(C6=CC=C(C)S6)S5)S4)SC3=C(C3=CC(F)=C(CC(CC)CCCC)S3)C3=C2SC(C)=C3)S1'
52
+
53
  if option =="🎈Acceptor":
54
  st.subheader("👨‍🔬**Input the SMILES of Acceptor Molecule**")
55
  molecule = st.text_input("👨‍🔬**Input the SMILES of Acceptor Molecule**", label_visibility="hidden" )
56
  acceptor= st_ketcher(molecule )
57
+ st.subheader("💗**PCE prediction**")
58
  st.subheader(f"🏆**New SMILES of edited acceptor molecules**: {acceptor}")
59
+
60
  st.subheader(":black[**🧡Input the SMILES of Donor Molecule**]")
61
  donor= st.text_input(":black[**🧡Input the SMILES of Donor Molecule**]", label_visibility="hidden")
62
  if option =="🎈Donor":
63
  st.subheader("👨‍🔬**Input the SMILES of Donor Molecule**" )
64
  do= st.text_input("👨‍🔬**Input the SMILES of Donor Molecule**" , label_visibility="hidden")
65
  donor = st_ketcher(do)
66
+ st.subheader("💗**PCE prediction**")
67
  st.subheader(f"🏆**New SMILES of edited donor molecules**: {donor}")
68
+
69
  st.subheader(":black[**🧡Input the SMILES of Acceptor Molecule**]")
70
  acceptor = st.text_input(":black[**🧡Input the SMILES of Acceptor Molecule**]", label_visibility="hidden")
71
  if option =="example":