Closed asterlingchem closed 1 year ago
Who needs that many double bonds in a ring?! 😉
Thanks – @asterlingchem, definitely a bug.
Thanks – @asterlingchem, definitely a bug.
Actually.. maybe not. You need to tell Python that it's a raw string to prevent interpreting \1
as a byte. The following works ok
import autode as ade
mol = ade.Molecule(name='mol', smiles=r'C1C/C=C\C=C/CC/C=C\1')
Thanks @t-young31 – silly me!
Describe the bug 'InvalidSmilesString' exceptions raised for
C1C/C=C\C=C/CC/C=C\1
To Reproduce
Expected behavior Should generate a molecule object for ((1Z,3Z,7Z)-cyclodeca-1,3,7-triene)
Environment
Additional context