Hello, >InChI-Key are exactly done for exact searching.
exactly, unlike different SMILES canonicalization implementations the InChI algorithm is standardized. And despite the fact that the first InChI-Key collisions have been found, at least there is an estimate of their collision probability. For MD5 of OpenBabel's can-smi it's one in 2^128 different canonical SMILES for MD5 - but only if the can-smi algorithm does not generate additional collisions. And this probability is not known at the moment, I assume? >> And we are slowly leaving 'openbabel-discuss' towards >> 'how-to-build-a-chemical-database-discuss'. :-) >It is also an interesting topics. It was also one of the goal for the >Chemisql project. So we might move it to chemdb-discuss then and continue there? Best regards, Ernst-Georg ------------------------------------------------------------------------------ RSA(R) Conference 2012 Save $700 by Nov 18 Register now http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
