Hi,
In OB trunk you can now find the new SmileyFormat. It reads SMILES using my
new Smiley parser (http://moldb.net/smiley.php). Since this is a single
header file, I've just included it in OB to avoid an additional dependency.
The main reason for doing this was to test my new parser but if we can make
it work for all cases it could replae the current parser in the future.
I've tested it to compare it with OB's SMILES parser by reading a SMILES
using both parsers and writing the SMILES again. For 1M SMILES, only 3604
are still not the same (0.3%). However, this is due to problems in the
OBFormat and not in the Smiley parser. The failed SMILES can be found here:
http://moldb.net/timvdm/failed.txt If someone has some time or
suggestions, any help to fix these would be appreciated. Most errors are
the same (e.g. C vs [CH]).
Tim
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