[Rdkit-discuss] BEGINWEDGE and BEGINDASH

[George O. <oa...@ho...>]

Hi all,

 

I am trying to identify bond directions (BEGINWEDGE and BEGINDASH) for a molecule initially loaded from a SMILES string. E.g.

 

ROMol *pMol = SmilesToMol("N[C@](C)(F)C(=O)O");
int confId = RDDepict::compute2DCoords(*pMol);
const Conformer &conf = pMol->getConformer(pConfId);
RDKit::WedgeMolBonds(*pMol,&conf);

 

This seems to work, but, in the case of the SMILES above, WedgeMolBonds only finds a BEGINWEDGE bond between C and C. I would have expected a BEGINDASH bond between C and N as well. 

 

I have problably missed something out or misunderstood chirality once again!

 

Any help would be greatly appreciated.

 

Many thanks,

 

George.

 

 

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