Re: [OpenBabel-Devel] cdx(ml) formats and stereochemistry

[Geoffrey H. <ge...@ge...>]

On Sep 21, 2007, at 11:58 AM, Jean Br=E9fort wrote:

> potentially interesting values for OB are 2 (R) and 3 (S). I'd like to
> know if it worth retrieving calling repectively
> OBAtom::SetClockwiseStereo or OBAtom::SetAntiClockwiseStereo.

No, not yet. These calls should have a different name -- they're =20
SMILES designations. So they do not match an R or S chirality in any =20
sense.

In general, shouldn't the ChemDraw wedge/hash bond notation be picked =20=

up? If you translate the ChemDraw file to MDL using Babel and then =20
read it back into ChemDraw, are the wedge/hash bonds retained?

The 2D chirality information should be retained through the wedge/=20
hash indications to InChI or SMILES -- so if this isn't being set, =20
that's the cause of the bug report.

Cheers,
-Geoff=