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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