Good afternoon!
Using RDKit C++ version 2023-03-1, I am trying to generate the
stereochemistry of this molecule using the smiles format:
string molecule = "C[C@H]1CC[C@@H](C)NC1";
RDKit::ROMol* mol = RDKit::SmilesToMol(molecule);
vector<RDKit::Chirality::StereoInfo> stereoData =
RDKit::Chirality::findPotentialStereo(*mol);
Using this function I get that both atoms in positions 1 and 4 are
labelled as Tet_CW (R).
But using the function RDKit::MolOps::assignStereochemistry(*mol),
the result is the right one:
atom 1 is 'S' and atom 4 is 'R'
In the documentation, findPotentialStereo is recommended as the most
accurate version and that it would be the default option
in the immediate future.
Regards
Santiago
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