Sulphate groups get permethylated while they shouldn't be

Tarskin / MassyTools

A data processing tool for targeted high-throughput MALDI-MS data extraction.

Apache License 2.0

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Sulphate groups get permethylated while they shouldn't be #23

Open Tarskin opened 5 years ago

Tarskin commented 5 years ago

Sulphate groups do not permethylate, while MassyTools right now does. This can be addressed by adding a - (2 * number_of_sulfate) to the permethylation calculation.