Hello all, Sorry for barging in.
> CanonicalSMILES is a major problem (if it wasn't then I suspect InChI > would not have been developed). The paper describing the > canonicalisation is seriously different from the implementation in the > program. Many of us (including me several times) have asked Daylight to > publish the canonicalisation algorithm. They have consistently refused. > CanonicalSMILES is therefore only usable by the small subet of Daylight > subscribers. 'Canonical SMILES' are not really the same as 'Daylight Canonical SMILES'. Some packages have their implementations of Canonical SMILES, that are, indeed, canonical, but not compatible to Daylight Canonical SMILES nor to each other. For example, OpenBabel has an implementation of Canonical SMILES, ChemAxon has it too, and Indigo (our cheminformatics toolkit) has its own Canonical SMILES, different from OpenBabel and ChemAxon. We have them integrated to our projects: Bingo, Nucleo and especially Cano, which is a canonical SMILES computation library: http://opensource.scitouch.net/indigo/cano The benefit of InChI is not only in its 'uniqueness' across different vendors (and as I have heard, this it not true at all). InChI is great as compared to SMILES because it 1) has layers 2) contains information about mobile hydrogens, pi-electron systems, and more (and we are going to implement InChI saver) With best regards, Dmitry ------------------------------------------------------------------------------ Return on Information: Google Enterprise Search pays you back Get the facts. http://p.sf.net/sfu/google-dev2dev _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
