That's great - I'll check it out. On 18 December 2010 14:31, Sergey V. Trepalin <t...@chemical-block.com> wrote: > Hi, Noel > You are right. I have made appropriate changes so that restoreDoubleBond is > called from generateDiagram method. Please use the file from attach instead > of old one. > With best wishes, Sergei > > -----Original Message----- > From: Noel O'Boyle [mailto:baoille...@gmail.com] > Sent: Friday, December 17, 2010 6:13 PM > To: Sergey V. Trepalin > Cc: Openbabel-DEV > Subject: Re: Cis-trans stereochemistry in gen2D/MCDL > > 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 >> >> >
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