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
