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PNNL-Comp-Mass-Spec / Molecular-Weight-Calculator-VB6

Molecular Weight Calculator (MWTWin): Graphical program written in VB6 with numerous mass calculation utilities.
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Feature Request: isotope distribution calculator #1

Open hboekweg opened 2 years ago

hboekweg commented 2 years ago

Hey Matt and Team

It would be great if the isotopic distribution calculator could take a peptide sequence as well as a chemical formula.

FarmGeek4Life commented 2 years ago

Well, if we do add such a feature, it would be with this version: https://github.com/PNNL-Comp-Mass-Spec/Molecular-Weight-Calculator-DLL (I started working on porting the code to C#/WPF last year); however, the isotopic distribution GUI windows have not yet been converted.

FarmGeek4Life commented 2 years ago

Also, as a note: the current limitation is that single-character-amino-acid peptide sequences are not supported. Three-character amino acid abbreviations are supported, but that means the extra step of converting them with the amino acid notation converter. Any implementation that did support the single-character-amino-acid format would support that exclusively (no mixing of single-character amino acid symbols and chemical symbols)