On 12/18/18 11:34 AM, JEAN-MARC NUZILLARD wrote: > Molecules m1 and m2 have identical SMILES representations > but different InChI representations, which I find odd.
*shrug* this is precisely why they came up with alatis: take a molecule in any input format, round-trip it through any cheminformatics program, there's 50% chance you'll get a different molecule out. That's how chemistry works when it meets compsci. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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