Discussion:
[BlueObelisk-discuss] SMILES and metal complex
Suman Layek
2013-10-23 20:25:41 UTC
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Hi All,
Does anyone know how to represent an octahedral complex by SMILES?
Thanks,
Suman
Geoffrey Hutchison
2013-10-24 01:08:07 UTC
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Post by Suman Layek
Does anyone know how to represent an octahedral complex by SMILES?
Yes, there are full examples here:
http://opensmiles.org/opensmiles.html#chirality

Look for “Octahedral Centers” under the stereochemistry.

Cheers,
-Geoff

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