[Rdkit-discuss] H atoms at ring junction

2023-06-01 Thread Paolo Tosco
Dear Jean-Marc, you may retain the original mol block wedging and avoid introducing H atoms as follows: from rdkit import Chem from rdkit.Chem.Draw import rdMolDraw2D from IPython.display import SVG mol = Chem.MolFromMolBlock("""trans-decalin RDKit 2D 10 11 0 0 0 0 0 0 0

[Rdkit-discuss] H atoms at ring junction

2023-06-01 Thread Jean-Marc Nuzillard
Dear all, starting from this mol block: trans-decalin RDKit  2D  10 11  0  0  0  0  0  0  0  0999 V2000     1.5000    0.    0. C   0  0  0  0  0  0  0  0  0  0 0  0     0.7500   -1.2990    0. C   0  0  0  0  0  0  0  0  0  0 0  0    -0.7500   -1.2990    0. C   0  0