Describe the bug
RDKit doesn't seem to be able to generate conformers for a three-membered ring with two nitrogen atoms if stereocenters are specified.
To Reproduce
from rdkit.Chem import AllChem
mol = AllChem.AddHs(AllChem.MolFromSmiles("N1NC1"))
c1 = AllChem.Mol(mol, quickCopy=False)
AllChem.AssignStereochemistry(c1, flagPossibleStereoCenters=False)
for isomer in AllChem.EnumerateStereoisomers(c1):
AllChem.EmbedMolecule(isomer)
assert isomer.GetNumConformers() == 1
c2 = AllChem.Mol(mol, quickCopy=False)
AllChem.AssignStereochemistry(c2, flagPossibleStereoCenters=True) # flagPossibleStereoCenters
for isomer in AllChem.EnumerateStereoisomers(c2):
AllChem.EmbedMolecule(isomer)
assert isomer.GetNumConformers() == 1 # Fails
Configuration
- RDKit version: 2022.09.1, py38h5acb366_1, conda-forge
- OS: Ubuntu 20.04
Describe the bug
RDKit doesn't seem to be able to generate conformers for a three-membered ring with two nitrogen atoms if stereocenters are specified.
To Reproduce
Configuration