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

Multiplex spectral library #292

Merged
merged 2 commits into from
Aug 19, 2024
Merged

Multiplex spectral library #292

merged 2 commits into from
Aug 19, 2024

Conversation

GeorgWa
Copy link
Collaborator

@GeorgWa GeorgWa commented Jul 30, 2024

Allow automated multiplexing of spectral library from the config.yaml using a config:

# perform non-isobaric multiplexing of any input library
library_multiplexing:
  # if true, the library is multiplexed
  enabled: False

  # define channels by their name and how modifications should be translated from the input library to the multiplexed library
  multiplex_mapping:
    0:
      mTRAQ@K: mTRAQ@K
      mTRAQ@Any_N-term: mTRAQ@Any_N-term

    4:
      mTRAQ@K: mTRAQ:13C(3)15N(1)@K
      mTRAQ@Any_N-term: mTRAQ:13C(3)15N(1)@Any_N-term

    8:
      mTRAQ@K: mTRAQ:13C(6)15N(2)@K
      mTRAQ@Any_N-term: mTRAQ:13C(6)15N(2)@Any_N-term

    12:
      mTRAQ@K: mTRAQ:d12@K
      mTRAQ@Any_N-term: mTRAQ:d12@Any_N-term

@GeorgWa GeorgWa added the enhancement New feature or request label Jul 30, 2024
@GeorgWa GeorgWa changed the base branch from main to development July 30, 2024 08:16
@GeorgWa GeorgWa changed the base branch from development to add-unknown-mods July 30, 2024 08:16
Base automatically changed from add-unknown-mods to development July 30, 2024 12:51
Copy link
Collaborator

@machth machth left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Changes look resonable.
Name of parameter is also descriptive in my opinion.
Question would be if you want to set it as dependency of multiplexing parameter, since if this is true you probably usually want to enable library_multiplexing.

alphadia/constants/default.yaml Show resolved Hide resolved
alphadia/constants/default.yaml Outdated Show resolved Hide resolved
alphadia/libtransform.py Show resolved Hide resolved
Copy link
Member

@ammarcsj ammarcsj left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

LGTM

alphadia/libtransform.py Outdated Show resolved Hide resolved
alphadia/libtransform.py Outdated Show resolved Hide resolved
alphadia/libtransform.py Show resolved Hide resolved
alphadia/libtransform.py Show resolved Hide resolved
alphadia/libtransform.py Show resolved Hide resolved
alphadia/libtransform.py Show resolved Hide resolved
@GeorgWa GeorgWa merged commit 3120b2c into development Aug 19, 2024
5 checks passed
@GeorgWa GeorgWa deleted the multiplex-library branch August 19, 2024 21:15
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New feature or request
Projects
None yet
Development

Successfully merging this pull request may close these issues.

7 participants