From: Craig A. J. <cj...@em...> - 2009-06-24 01:01:37
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When did this happen? echo "CC(Br)Cl"| babel -i smi -o can C[C@?H](Cl)Br I've never seen @? before, and it seems unnecessary. The definition of SMILES is that if chirality isn't explicitely specified as '@' or '@@', then it's by definition unspecified, so @? has no purpose. I've commented it out in my version, since it's impossible to get decent canonical SMILES. Thanks, Craig |