Hi, I am using WedgeMolBonds() to label converted 3D->2D conformations,
roughly:
// ... read in 3D mol
assignChiralTypesFrom3D(mol);
assignStereochemistry(mol,true,true);
WedgeMolBonds(mol,&mol.getConformer());
compute2DCoords(...)
However, this does not produce an accurate result. In order to "fix" this,
I need to reverse the last two calls (calling the 3D->2D _before_
WedgeMolBonds). This seems counter-intuitive to me. Is there something
that the compute2DCoords() is doing that makes it a dependency for
WedgeMolBonds()? Or am I going about this the wrong way? The specifics of
my situation make it preferable to order things as stated, but it's not a
deal-breaker. Mostly I am just a bit stuck as to what is going on here.
Thanks!
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