Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Support heavy-isotope atom parsing in molecular formulas #616

Open
PMSeitzer opened this issue Mar 2, 2023 · 0 comments
Open

Support heavy-isotope atom parsing in molecular formulas #616

PMSeitzer opened this issue Mar 2, 2023 · 0 comments
Assignees
@PMSeitzer
Labels
enhancement working_on actively working on this issue

Comments

@PMSeitzer
Copy link
Collaborator

Specifically, support [13C],[15N] and [2H], and perform parsing correctly, then update the database with the new formulas. So, C6H12O6 for glucose could be distinguished with [13C]6H12O6 for heavy-glucose.

This would all take place in mzMassCalculator.cpp, need to update MassCalculator::getElementMass() and MassCalculator::getComposition(). Ensure that GUI functions properly with the changes.
@PMSeitzer PMSeitzer added this to the 2.0.6 milestone Mar 2, 2023
@PMSeitzer PMSeitzer self-assigned this Mar 2, 2023
@PMSeitzer PMSeitzer modified the milestones: 2.0.6, 2.0.7 Mar 2, 2023
@PMSeitzer PMSeitzer modified the milestones: 2.0.7, 2.0.8 Mar 20, 2023
@PMSeitzer PMSeitzer modified the milestones: 2.10.1, 2.10.2 Apr 25, 2023
@PMSeitzer PMSeitzer modified the milestones: 2.10.2, 2.10.3, 2.10.4 May 3, 2023
@PMSeitzer PMSeitzer removed this from the 2.10.5 milestone Jun 16, 2023
@PMSeitzer PMSeitzer added the working_on actively working on this issue label Apr 2, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@PMSeitzer PMSeitzer

Labels
enhancement working_on actively working on this issue
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@PMSeitzer