Hi, I have this molfile:
mn beaker 08211400002D 10 10 0 0 0 0 1 V2000 -1.6741 -0.2687 0.0000 C 0 0 -2.3885 -0.6812 0.0000 C 0 0 -2.3885 -1.5063 0.0000 C 0 0 -1.6741 -1.9188 0.0000 C 0 0 -0.9596 -1.5063 0.0000 C 0 0 -0.9596 -0.6812 0.0000 C 0 0 -0.2451 -0.2686 0.0000 C 0 0 -0.2451 0.5563 0.0000 O 0 0 0.4692 -0.6811 0.0000 C 0 0 0.4692 -1.5061 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 9 1 0 9 10 1 0 7 8 1 1 M END and as you see the last bond clearly has stereo. But when I read this molfile to rdkit and loop over bonds, this information is missing: from rdkit import Chem mol = Chem.MolFromMolBlock(ctab) for bond in mol.GetBonds(): print bond.GetStereo() STEREONONE STEREONONE STEREONONE STEREONONE STEREONONE STEREONONE STEREONONE STEREONONE STEREONONE STEREONONE How can I get stereo information about the last bond? ------------------------------------------------------------------------------ Slashdot TV. Video for Nerds. Stuff that matters. http://tv.slashdot.org/ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss