On 01/30/2014 01:55 PM, George Papadatos wrote: > I agree; that's why I tried to minimise 'doctoring' as much as I could in > this case.
What I meant by "doctoring" is select only the inputs that are known to produce discrepancies. One of the features that makes inchi useless is that formula is the only layer that's required. Everything else is optional. Let's say you read in InChI=1/C2H6O and print out InChI=1/C2H6O/c1-2-3. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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