User df45d8e8bc
16-05-2014 14:47:44
As supporting information to my talk on "Implementing ISO standard
11238 compliance with ChemAxon tools" I attach the proof of concept code
for correcting the issues discussed.
It includes:
FixMolFile.fixMolFile(String
molFileStr) which takes a mol file with missing or erroneous whitepsace
and returns the mol file with these issues corrected
FixInchi.fixInchi(String
inchiStr) which takes an "InChI" which has been converted to upper case
and produces a valid InChI by correcting erroneous upper case characters
to lower case