On 7/7/10 11:20 AM, Tim Vandermeersch wrote: > On Wed, Jul 7, 2010 at 6:54 PM, Geoffrey Hutchison > <ge...@geoffhutchison.net> wrote: >>> isomorph code (identity checking), so in the meanwhile we would have >>> to specify a convention such as all molecules with the same title are >>> the same. >> >> I've been thinking about this for a while. The easiest detection is that: >> a) The number of atoms is the same >> b) The element list is the same (and in the same order) > > Another option is to keep track of canonical smiles. a& b don't > guarantee the molecules are the same (especially binding).
An interesting fact: in our database, only 3% have a unique molecular formula. The rest (97%) share their MF with at least one other compound. The MF of C20H21N3O3 is the most common with 1990 molecules, and there are 169 molecular formulas that are shared by over 1000 different molecules. It's not completely relevant to the question, but I thought it was interesting. Craig ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
