Thank you, Paolo!
That was not obvious for me how RDKit manage hydrogens in this case.
Pavel.
On 22/03/2019 12:15, Paolo Tosco wrote:
Hi Pavel,
After you have first called AddHs(), all hydrogens in your molecule
are now in the molecule graph as real atoms, and there are no more
Hi Pavel,
After you have first called AddHs(), all hydrogens in your molecule are
now in the molecule graph as real atoms, and there are no more
implicit/explicit Hs .
Therefore, when you call RemoveAtom(), you are removing a real atom from
the molecule graph, and the implicit/explicit H
2 matches
Mail list logo
