Hi,
The implementation of the new stereochimestry code is over. It works for
Pgchem and Mychem (== we have the same results as obgrep).
Here's a sample from the code:
Serialization:
vector::iterator data;
vector stereoData;
if (mol.HasData(OBGenericDataType::StereoData)) {
stereoData =
Hi,
I will wait for the release of Mychem 0.9.0 (it is based on Open Babel
2.3.0).
Ernst-Georg, I have started the serialization of the OBCisTransStereo
and OBTetrahedralStereo objects. I will send you the code next week.
Cheers,
Jerome
On ven., 2011-12-09 at 11:15 +, Ernst-Georg Schmid wr
Hi,
>The OBChiralData isn't used anymore. Also the functions
>OBAtom::IsClockwise, and OBAtom::IsAntiClockwise are obsolate.
>Instead, you should serialize the OBCisTransStereo and
>OBTetrahedralStereo data objects.
thank you. This was the missing link.
Best regards,
Ernst-Georg
-
Hi,
The OBChiralData isn't used anymore. Also the functions
OBAtom::IsClockwise, and OBAtom::IsAntiClockwise are obsolate.
Instead, you should serialize the OBCisTransStereo and
OBTetrahedralStereo data objects. See
http://openbabel.org/api/2.3/group__stereo.shtml for the new
stereochemistry imple
Hello,
some time ago I've developed code to un-/serialize OBMol objects to binary,
which is used in pgchem and mychem. The speed increase of using this vs. SMILES
input are substantial (about 5x) and for molecules without stereochemistry it
is working as expected.
But with stereochemistry ther
