Update lone pairs and multiplicities for radicals saturated for HBI#219
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rwest merged 2 commits intoReactionMechanismGenerator:new-style-adjacency-listfrom May 28, 2014
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The saturation of the radicals assigns the default value to the lone pairs for the new hydrogen atoms (-100), and uses the multiplicity for the radical molecule for the stable. Without updating these attributes, the adjacency list has an inconsistency and returns an error. This commit should correct that issue.
Lone pairs and multiplicity taken from the radical, but the saturation of the radicals should change these properties. This should correct that issue.
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This looks like an improvement to me so I'm merging, but I do wonder:
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May 28, 2014
Update lone pairs and multiplicities for radicals saturated for HBI
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Your multiplicity is taken from the original radical molecule and the hydrogens added to saturate the radical take the default number of lone pairs (-100). Updating them corrects the
InvalidAdjacencyListErrordue to inconsistencies such as:Are there other cases? Transport?
Thanks to @bslakman for the help