On 10/12/2011 15:55, AKHILA wrote: > Am new to the concept of fingerprints..I would like to know wich finger > prints of the 3 types present in openbabel should be used if i want the > fingerprints of small molecules like methane,ethane etc.
You haven't said what you wanted the fingerprints for. They are a way of recording the constituent parts of a molecule, and are less relevant for small molecules like those you mentioned. If you are looking for a unique identifier for the molecule InChI, InChiKey or canonical SMILES might be more useful. They can all be generated by OpenBabel. Chris ------------------------------------------------------------------------------ Learn Windows Azure Live! Tuesday, Dec 13, 2011 Microsoft is holding a special Learn Windows Azure training event for developers. It will provide a great way to learn Windows Azure and what it provides. You can attend the event by watching it streamed LIVE online. Learn more at http://p.sf.net/sfu/ms-windowsazure _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
