Hi Markus,
Concatenating SMILES strings may not be the best way to solve this problem.
I would just create a bond between the two atoms from Python and set the
charges to zero, and adjust hydrogens (if necessary).
But since you asked...:-)
$ obabel -:"O=C1CCC(=O)[N-]1" -xf 7 -osmi
[N-]1C(=O)CCC1
Hello everyone,
I'm trying to concatenate two smiles to get the product of some reactions.
In general, it is mostly clear where the bond is formed. An example:
Nucleophile: O=C1CCC(=O)[N-]1
Substrate: C1=C2CCCN3CCC(=C23)C=C1[CH+]C1=CC2=C3C(=C1)CCCN3CC2
I want to rearrange the smiles always under
