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From: John M. <jo...@eb...> - 2013-03-11 21:29:37
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Hi All, Would you consider the following as valid smiles? [H]C/12(CCCCC\2([H])(CCCC1)) - depictions This example is from SmilesGeneratorTest.testCisTransDecalin(), it is trying to represent is the cis/trans ring configuration but is this possible in the specification? In my mind it should simply the clockwise/anti-clockwise chiral atoms? [H][C@@]12CCCC[C@@]1([H])CCCC2 - depicitions From the ambit depictions the toolkits which handle chiral smiles input don't seem like the cis/trans configuration of the ring. I've checked the Daylight and OpenSMILES manuals but can't find any mention of cis/trans ring configurations. Thoughts? Thanks, J |