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 some conditions. In this example depending on where the charge is located respectively. So the bond is formed between the [N-] and the [CH+]. I know openbabel can reorder the smiles based on the atom number. But I'm clueless about how to use it. Is there any way how to implement my problem in pybel? Best regards, Markus
_______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
