On 04/30/2015 05:01 PM, Michael Reutlinger wrote: > However, in some cases this does not help. E.g. when an unknown atom (most > of the time this is X) is found in the MolBlock the import fails with an > Post-condition Violation and None is yielded. This is fine to detect the > problem BUT it is impossible to get any information about the molecule > which failed.
I'd say the best you can do skip over to the next molecule and report "molecule in lines X to Y is corrupt". Cutting out a chunk of lines from a file is trivial, and if you're reading from a stream rather than a file then, well, don't. Without a valid mol block you don't have a molecule and you shouldn't be making one up. As in "conservative in what you produce". -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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