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eladnoor / component-contribution

Standard reaction Gibbs energy estimation for biochemical reactions
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Wrong majorMS charge/nH for several compounds #6

Closed eladnoor closed 10 years ago

eladnoor commented 10 years ago

The is an issue when an InChI contains a fixed-H layer where the chemical formula and the /p and /q layers can appear a second time. The Matlab code responds differently than my code in this case.

Examples of compounds where there is a difference in the nH or charge are: C00032 (Heme) C01137 (S-Adenosylmethioninamine) C02191 (Protoporphyrin) C15670 (Heme A) C15672 (Heme O)

eladnoor commented 10 years ago

This bug was fixed by using OpenBabel to parse the InChI and get the formula and charge (instead of using our own parser which had bugs and inconsistencies).