There's no function for it, but it would be fairly easy to write a basic one (writing a clever one is a bit more difficult) that loops over the stereo centres and sets them cis/trans, etc, and afterwards checks whether the molecule has a new canonical smiles.
Regarding other software, consider posting your question to blueobelisk.shapado.com or emailing blueobelisk-disc...@lists.sf.net. - Noel On 26 February 2012 14:05, Sebastian Petrik <s...@tpg.com.au> wrote: > Hello there, > > I am using openbabel as part of an implementation of an automated > docking toolchain. > > I was wondering if openbabel (or pybel, or any other open source tool) > can take a 1D SMILES with no isomeric information and produce all > potential isomers (cis/trans, enantiomers, stereoisomers..) I cannot > seem to find a function for this in openbabel or the pybel API. > > Kind regards, > Sebastian > > -- > |---------------------------------------------------| > | Sebastian Petrik | > |---------------------------------------------------| > |---------------------------------------------------| > |---------------Academic Affiliation----------------| > |BSc. 1st Class Hons. (Med. Chem.) | > |PhD Candidate | > |Eskitis Institute for Cell and Molecular Therapies | > |Griffith University, Nathan, Australia | > ----------------------------------------------------| > |---------------------------------------------------| > |--------------Business Affiliation-----------------| > | Seratech Scientific Supplies ABN: 85328514191 | > | Position: Director | > | Contact: 0410568743 / sa...@seratech.net | > | Website: http://www.seratech.net | > ----------------------------------------------------- > > > > > ------------------------------------------------------------------------------ > Try before you buy = See our experts in action! > The most comprehensive online learning library for Microsoft developers > is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, > Metro Style Apps, more. Free future releases when you subscribe now! > http://p.sf.net/sfu/learndevnow-dev2 > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Virtualization & Cloud Management Using Capacity Planning Cloud computing makes use of virtualization - but cloud computing also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
