On 10/09/2013 12:20 PM, Geoffrey Hutchison wrote: > So I agree with your assertion that the "error" is that InChI is giving up with too many atoms.
"Assumption" as in making an ass of u and me. Assertion is making an ass of something else. > I'll have to think how our code can better handle that case. According to grep there are error codes in ichierr.h. Also, ichisize.h:#define MAX_ATOMS 1024 Some day in my copious free time I might try to to rebuild w/ that set to maxint or something... In the meantime canonical SMILES without the 1000-atom limit should work for me. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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