I'm using Open Babel 2.3.2 to canonicalize some SMILES strings.
I thought that each fragment of a disconnected SMILES would be
canonicalized separately (which I believe agrees what what is explained in
http://openbabel.org/dev-api/canonical_code_algorithm.shtml)
However, that is not the case in the below example, adding a fragment
causes the first fragment to canonicalize differently:
echo 'OC(=O)[C@@H]([C@H](C(=O)O)O)O.CNC[C@@H](c1ccc(c(c1)O)O)O' | obabel
-ismi -ocan
OC(=O)[C@@H]([C@H](C(=O)O)O)O.CNC[C@@H](c1ccc(c(c1)O)O)O
1 molecule converted
echo 'OC(=O)[C@@H]([C@H](C(=O)O)O)O' | obabel -ismi -ocan
O[C@H]([C@H](C(=O)O)O)C(=O)O
1 molecule converted
Is this a bug, or a misunderstanding of what is supposed to happen?
Cheers,
Jeff
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