The stereo code in Open Babel has changed since obchiral was developed, and so the behaviour of obchiral is "undefined". What would you like it to do? I can add code like "Looking from Atom 1, the Atoms 2, 3, 4 are arranged clockwise".
- Noel On 15 June 2011 15:29, shashi <span...@genoscope.cns.fr> wrote: > Hi, > i am relatively new user to openbabel. I am having problem in using > obchiral. When i execute "obchiral" with example mol file (show at the end) > i get the following output: > > Molecule 1: > Atom 7 Is Chiral C3 > > I do not get other informations as is mentioned in documentation of > 'obchiral'. Can someone please let me know if there is something i am doing > incorrectly or is there any problem with the installation of obchiral..... > > thanks. > shashi > > > example 'mol file' > -------------------------------------------------- > > Mrv0541 06151115492D > > 11 10 0 0 1 0 999 V2000 > 0.8250 2.8579 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 > 1.2375 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > 0.4125 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > 0.1105 2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > 1.5395 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > 1.2375 0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 > 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > 2.0625 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 > 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > 1 2 1 0 0 0 0 > 1 3 1 0 0 0 0 > 1 4 1 0 0 0 0 > 1 5 2 0 0 0 0 > 2 6 1 0 0 0 0 > 6 7 1 0 0 0 0 > 7 8 1 0 0 0 0 > 7 9 1 6 0 0 0 > 8 10 1 0 0 0 0 > 8 11 2 0 0 0 0 > M END > --------------------------------- > > -- > View this message in context: > http://forums.openbabel.org/Reg-obchiral-output-issue-tp3599540p3599540.html > Sent from the General discussion mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > EditLive Enterprise is the world's most technically advanced content > authoring tool. Experience the power of Track Changes, Inline Image > Editing and ensure content is compliant with Accessibility Checking. > http://p.sf.net/sfu/ephox-dev2dev > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ EditLive Enterprise is the world's most technically advanced content authoring tool. Experience the power of Track Changes, Inline Image Editing and ensure content is compliant with Accessibility Checking. http://p.sf.net/sfu/ephox-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
