connorcoley
commented
2 years ago That input SMILES string is not a valid one. Also, your reaction has the same reactant string as product string, so I don't know what you're trying to do
Closed loluwot closed 2 years ago
connorcoley
commented
2 years ago That input SMILES string is not a valid one. Also, your reaction has the same reactant string as product string, so I don't know what you're trying to do
For example, when using process_an_example, '[Cl:1][C:2]1=C:9[CH:8]=[CH:7]C:4=[CH:3]1>>[Cl:1][C:2]1=C:9[CH:8]=[CH:7]C:4=[CH:3]1' gives: [CH3;D1;+0:1]-[c:2]>>[CH2;D2;+0:1]-[c:2] which seems to be incorrect.