Paul, unfortunately because mol is an RWMol (as I have to add the heavy atoms
from a graph) this doesn't work.
Produces the same error as before.
Greg, I'm confused as to what you mean by the EditableMol in C++, I thought
that EditableMol was the python wrapper for RWMol?
Best,
Nick
Nicholas Firth, Ph.D. Student
Institute of Cancer Research
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On 6 Jun 2012, at 13:33, Paul Emsley wrote:
On 06/06/12 14:06, Nicholas Firth wrote:
Well I'm not quite sure what the issue is to be honest (also not very sure if
this fix will even work, so thought it best to ask).
The work round is:
ROMol *tempMol= static_cast<ROMol *>(new RWMol(mol));
tempMol = MolOps::addHs(*tempMol);
mol = static_cast<RWMol>(*tempMol);
I don't think it's a matter of libraries. Given mol is ROMol,
ROMol *mol_with_Hs = MolOps::addHs(mol);
ROMol returnable_mol(*mol_with_Hs);
return returnable_mol;
Paul.
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