IUPAC_SMILES_plus icon indicating copy to clipboard operation
IUPAC_SMILES_plus copied to clipboard

Add support for zero-order bond

Open merkys opened this issue 2 years ago • 0 comments

Clark, 2011 argues for introduction of zero-order bonds to ease the representation of non-organic compounds. This suggestion was directed at MDL format, but I believe it is also applicable to SMILES. Currently the representation of metal coordination in SMILES is ambiguous: one may represent it using single bond or not represent interaction at all, losing an important piece of information.

As for the symbol, I think ! could be easy to remember as it resembles both a dashed line (used in Clark, (2011)) and asymmetry due to donor-acceptor interactions.

merkys avatar Oct 20 '21 15:10 merkys