Ok, to sum up, OBDepictPrivate::SetWedgeAndHash(OBMol*) is the function I want
to use,
which essentially amounts to copying it into my application. This function
seems to be "dead
code" (in the sense that it is not referenced anywhere) -- but still very
useful for my scenario
to have. Why not
I haven't looked at the specifics, but sounds like a good idea.
I plan to rewrite some of the stereo API in the near future, and will
keep your suggestion in mind. Ideally, it would be nice to have the
possibility of retaining the exact input stereo without reperception
or reassigning bond wedges
Hi Noel,
thanks again for the quick reply and my apologies for my newb-ish mistakes in
this field (on
an unrelated note: inspecting the code, I realized that if anything I should
have checked
IsWedge() and IsHash() separately). So, IsChiral() is indeed true for the one
relevant atom.
My goal
The first question to check is whether we are reading the stereo correctly:
obabel -iinchi -:"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1"
-osmi
C[C@H](C(=O)O)N
This SMILES does indeed represent D-Alanine.
The problem is that you have generated a 0D mol file:
e.g. obabel -iinchi
Hi Noel,
thanks for the quick reply. Actually, I was trying it through the library
directly (approximately
like below):
using namespace OpenBabel;
OBConversion conversion;
conversion.SetInFormat("INCHI");
OBMol molecule;
conversion.ReadString(&molecule, "InChI=1S/C3H7NO2/c1-2
Hi there,
The wiki is out of date. Stereo works fine. What was the specific command
you used that you feel didn't work?
Noel
On 8 Jun 2017 8:08 p.m., "Hendrik Vennekate" wrote:
Hello OpenBabel list,
a quick question regarding InChI support: on the corresponding wiki page it
reads, "Experime
Hello OpenBabel list,
a quick question regarding InChI support: on the corresponding wiki page it
reads, "Experimental InChI read support was added in version 2.1, although
this does not always support stereochemistry." Has this been improved
meanwhile?
In a little experiment with wikidata's In
