Likely bug in reaction balancing of Heme

eladnoor / component-contribution

Standard reaction Gibbs energy estimation for biochemical reactions

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Likely bug in reaction balancing of Heme #4

Closed eladnoor closed 10 years ago

eladnoor commented 10 years ago

Bug reported by Vito Zanotelli:

The reaction that is excluded only in python is: Heme O monooxygenase (r_0569 in our model) "C00004" + "C00007" + "C15672" -> "C00001" + "C00003" + "C15670" " NADH + oxygen + heme o -> NAD(+) + water + heme a"

(actually this reaction looks balanced to me) The reaction with the 30 % deviation is: "Heme O synthase" ( r_0570) "C00001" + "C00032" + "C00448"-> "C00013" + "C15672" " water + ferroheme b + 2-trans,6-trans-farnesyl diphosphate <=> diphosphate + heme o"

eladnoor commented 10 years ago

Turns out that the reaction is actually not balanced therefore the code was correct to exclude it. The deviation in the second reaction is due to an inconsistency in assigning nH/charge and is assigned to a new issue (#6).