Dear rdkit community,
I would like to assign to atoms in a molecule membership to fragments
like the one detected by |rdkit.Chem.Fragments.fr_Al_COO(). I was hence
wondering if by any chance there was a way to |||either|:
|
|||||a) test membership like for the GetIsAromatic() type of functions ?
|
|b) obtain the list of atoms that are member of the Fragment, like a
tuple or list of tuple if the fragment occurs more than once ?|
|
|
|Thank you very much !
|
|best|
|Victor Viterbo
|
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
