Hi Laetitia,
On Fri, Dec 5, 2014 at 10:54 AM, Laetitia Bomble <[email protected]>
wrote:
>
> I am using redkit as a library for a C++ code. I want, from a smiles
> formnula of a molecule, perform a conformation search.
> Here my code
> "
> ROMol *mol=SmilesToMol("CC=C(O)N");
> ROMol *mol2;
> mol2=addHs(*mol,false,true);
> INT_VECT cids=EmbedMultipleConfs(*mol2, 2);
> "
>
> and here the error I get:
> "undefined symbol:
> _ZN5RDKit12DGeomHelpers18EmbedMultipleConfsERNS_5ROMolEjjibbdbjdPKSt3mapIiN6RDGeom7Point3DESt4lessIiESaISt4pairIKiS5_EEEdbd
> "
>
The problem is most likely that you did not include all the relevant
libraries in your link statement.
The distance geometry code uses a lot of other functionality, so you
probably need to include:
DistGeomHelpers DistGeometry ForceFieldHelpers ForceField Optimizer
EigenSolvers GraphMol RDGeometryLib RDGeneral
(There may be a few extra here, I picked the ones to include by looking at
the link list for the DistGeomHelpers test in
$RDBASE/Code/GraphMol/DistGeomHelpers/CMakeLists.txt)
Best,
-greg
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