Hello all, I just checked in code for two new SMILES canonicalisation schemes, both based on the InChI's canonicalisation. This is something I've been working on for a while and a paper is almost ready to submit.
-osmi -xU gives Universal SMILES, which gets the canonical labels from the InChI and applies them to the molecule. -osmi -xI gives Inchified SMILES, which roundtrips the molecule through the InChI (thus normalising it) and then writes out a canonical SMILES. The nice thing about using the InChI is that it is straightforward for other codes to generate the same canonical SMILES. Which means that finally differences in the underlying chemical models will be easily exposed (for the first time!). - Noel ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
