...and just for your information, I'd avoid repeated accesses to mol.atoms
as it creates a new list of the molecules atoms every time you call it
(which can be a speed hit). A good idea is to stick it in a variable on
first access and then refer to that variable.
On 9 August 2017 at 10:20, Noel O'
Close, but not quite. You need to delete the C++ atom in the C++ molecule.
Something like...
for atom in mol:
remove.append(atom.OBAtom)
for obatom in remove:
mol.OBMol.DeleteAtom(obatom)
- Noel
On 9 August 2017 at 09:46, David van der Spoel wrote:
> Hi,
>
> I am trying to remove ions
