>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 Sir, I need the fingerprints to calculate a similarity index between the compounds.Can you suggest me what would be useful if not this? Thank you. -- View this message in context: http://forums.openbabel.org/small-molecule-finger-printing-tp4180449p4189719.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Systems Optimization Self Assessment Improve efficiency and utilization of IT resources. Drive out cost and improve service delivery. Take 5 minutes to use this Systems Optimization Self Assessment. http://www.accelacomm.com/jaw/sdnl/114/51450054/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
