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treatment of multiple (conflicting) rules needs fixing #3

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rwest opened this issue Jul 15, 2011 · 1 comment
Open

treatment of multiple (conflicting) rules needs fixing #3

rwest opened this issue Jul 15, 2011 · 1 comment

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@rwest
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rwest commented Jul 15, 2011

In RMG-java it looks at the "rank" column (I think) and/or chooses the first (or last?). Perhaps a design decision is needed here.
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rwest commented Jul 21, 2011

Is this why C/H2/NonDeC;C_methyl shows up so many times at
http://rmg.mit.edu/database/kinetics/reaction/reactant1=1%20C%200%20%7B2,S%7D%20%7B3,S%7D;2%20C%200%20%7B1,S%7D%20%7B4,S%7D;3%20C%200%20%7B1,S%7D%20%7B5,S%7D;4%20C%200%20%7B2,S%7D;5%20O%200%20%7B3,S%7D;__reactant2=1%20C%201;__product1=1%20C%200;__product2=1%20C%200%20%7B3,S%7D%20%7B4,S%7D;2%20C%200%20%7B4,S%7D%20%7B5,S%7D;3%20C%200%20%7B1,S%7D;4%20C%201%20%7B1,S%7D%20%7B2,S%7D;5%20O%200%20%7B2,S%7D;
?

nyee added a commit that referenced this issue Mar 1, 2017
@nyee
Fixes to intra_substitutionS_isomerization
c3ae74a 
-*3 subtree was overspecified for many groups. I have removed many of these groups and reduced the rest. This applies to all groups below CdsJ in that subtree.
-Changed names in rules accordingly
-To accommodate rule #3, I have created a new group which further specifies atomtype along the backbone, as is the only reasonable interpreation of the author's intent.
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