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                                            crazythor123

How can we get the bond breaking and forming information (numbers at the end of each reaction) from our own smiles datesets?

Hi I have tried Indigo for atom mapping and I still get the error in preparing data step: File "", line 28, in get_changed_bonds [bond.GetBeginAtom().GetProp('molAtomMapNumber'), KeyError: 'molAtomMapNumber' Here is my...

How can we get the bond breaking and forming information (numbers at the end of each reaction) from our own smiles datesets?

Thanks for your reply. I just recheck Indigo and I think I forget to choose canonicalSmiles. After choose that I get: '[O:1]=[C:3]([NH:6][C:5](=[O:2])[NH2:4])[OH:7]>>[O:1]=[C:3]=[O:2]' Which I think will be a valid SMILE...