Rezuwan commited on
Commit
5f39686
·
verified ·
1 Parent(s): db8f05b

Update app.py

Browse files
Files changed (1) hide show
  1. app.py +6 -4
app.py CHANGED
@@ -17,14 +17,16 @@ def get_chemical_info(chemical_name):
17
 
18
  # Atoms
19
  output.append("\nAtoms:")
20
- for i, atom in enumerate(compound.atoms, start=1):
21
- output.append(f" Atom {i}: Element = {atom.element}")
 
 
22
 
23
  # Bonds
24
  output.append("\nBonds:")
25
  for bond in compound.bonds:
26
- atom1 = bond.atom1.element
27
- atom2 = bond.atom2.element
28
  output.append(f" Bond between {atom1} and {atom2}, Order: {bond.order}")
29
 
30
  return "\n".join(output)
 
17
 
18
  # Atoms
19
  output.append("\nAtoms:")
20
+ atom_dict = {}
21
+ for atom in compound.atoms:
22
+ atom_dict[atom.idx] = atom.element
23
+ output.append(f" Atom {atom.idx}: Element = {atom.element}")
24
 
25
  # Bonds
26
  output.append("\nBonds:")
27
  for bond in compound.bonds:
28
+ atom1 = atom_dict.get(bond.aid1, f"Atom {bond.aid1}")
29
+ atom2 = atom_dict.get(bond.aid2, f"Atom {bond.aid2}")
30
  output.append(f" Bond between {atom1} and {atom2}, Order: {bond.order}")
31
 
32
  return "\n".join(output)