On 23 August 2010 15:43, Chris Morley <c.mor...@gaseq.co.uk> wrote: > I'm trying to get wedge and hash bonds displayed in SVGFormat, > starting with a 0D molecule. (Note the new SMILES input.) > > This doesn't: > obabel -:b...@h](F)I --gen2D -O out.svg > > This does: > obabel -:b...@h](F)I -omol --gen2D -xw | obabel -imol -O out.svg > > This doesn't: > obabel -:b...@h](F)I -omol --gen2D | obabel -imol -O out.svg > > So presumably calling TetStereoTo0D() does the job and it really > should be called in --gen2D. There is a lack of documentation "(HASSLE > NOEL ABOUT THIS!!)" and I don't understand where the parameter > std::map<OBBond*, OBStereo::Ref> &from should come from. > > Can anybody help?
Consider me hassled. I'll write these docs in the next few minutes once I figure it out. > I also guess we could talk about why it is necessary for > > obabel -:b...@h](F)I -omol | obabel -imol -osmi > > to drop the stereo information. Discussed at http://baoilleach.blogspot.com/2010/02/how-to-store-stereochemistry-in-mol.html. I don't think it's neccessary to drop the stereo but the spec says to do it. I added the "s" option to MDL to enable the atom stereo parity to be optionally retained. Hopefully this works for you. > Chris > > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by > > Make an app they can't live without > Enter the BlackBerry Developer Challenge > http://p.sf.net/sfu/RIM-dev2dev > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ This SF.net email is sponsored by Make an app they can't live without Enter the BlackBerry Developer Challenge http://p.sf.net/sfu/RIM-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
