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
[http://www.mestrelab.com/mestrelab/wp-content/uploads/signs/line3.jpg]
[http://www.mestrelab.com/mestrelab/wp-content/uploads/signs/M-red-200pxb.jpg]<http://www.mestrelab.com>
SANTIAGO FRAGA
Software Developer
santi...@mestrelab.com<mailto:%20santi...@mestrelab.com>
MESTRELAB RESEARCH S.L.
PHONE +34881976775
FAX +34981941079
Feliciano Barrera, 9B-Bajo 15706
Santiago de Compostela (SPAIN)
Follow us:
[Mestrelab Twitter]<https://twitter.com/mestrelab> [Mestrelab Linkedin]
<https://www.linkedin.com/company/mestrelab-research> [Canal de YouTube
Mestrelab] <https://www.youtube.com/channel/UCf3MVnd3XZflv0acvTv14ww>
[MestreBlog] <http://mestrelab.com/blog/>
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
