eladnoor / component-contribution

Standard reaction Gibbs energy estimation for biochemical reactions
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Bug in group decomposition #5

Open eladnoor opened 10 years ago

eladnoor commented 10 years ago

Reactions that have 0 group change but shouldn't: 1) FMN(ox) = FMN(red) 2) FAD(ox) = FAD(red) 3) ATP + ADP = AMP + A-Tetra-P (in this case, it seems that some groups change protonation states but that is not accounted for in the decomposition)