Hi Sergei, That's good to hear - I found restoreDoubleBonds, which I guess must be the code you are talking about. However, this code is never called by the diagram generator (redrawFine) so there's something wrong here. I also tried setting the bond stereo flag to 1 or 2, but it had no effect on the generated structure which was always cis (for CC=CCl).
- Noel On 16 December 2010 09:50, Sergey V. Trepalin <t...@chemical-block.com> wrote: > hello, Noel > MCDL has all required routines to restore double stereo (also as Up/Down > bonds). To make double bond Z, put TSingleBond.bstereo flag for a bond to 1, > to make E-2. To do this in simpleast way, you should modify method > TSimpleMolecule::readOBMol > Cyclic bonds cannot be restored with stereoflags. > With best wishes, Sergei > > -----Original Message----- > From: Noel O'Boyle [mailto:baoille...@gmail.com] > Sent: Thursday, December 16, 2010 12:24 AM > To: Openbabel-DEV > Cc: Chris Morley; t...@chemical-block.com > Subject: Cis-trans stereochemistry in gen2D/MCDL > > Hi all, > > I was taking a first look at adding support for cis/trans stereochem > when generating 2D coordinating using the MCDL code. I was planning to > adapt the existing code to use Open Babel's stereochem objects, but > there doesn't seem to be any existing code in there to do this > already. Am I right? If so, that's a wee bit of a problem... > > - Noel > > ------------------------------------------------------------------------------ Lotusphere 2011 Register now for Lotusphere 2011 and learn how to connect the dots, take your collaborative environment to the next level, and enter the era of Social Business. http://p.sf.net/sfu/lotusphere-d2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
