From: Sebastian P. <se...@tp...> - 2012-02-26 14:09:57
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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...@se... | | Website: http://www.seratech.net | ----------------------------------------------------- |