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.

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

Added get_mass function to structure object #17

Open
wants to merge 4 commits into
base: main
Choose a base branch
from

Conversation

FriederikeBiermann
Copy link
Contributor

@FriederikeBiermann FriederikeBiermann commented Apr 3, 2024

I added a small function that calculates the exact mass (average mass, not monoisotopic) of a structure object. I think it will be neat for everyone using it for NP discovery utilizing MS. Additionally, I added a function to retrieve the sum formula.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant