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

Add EDAM identifiers to matchms suite #370

Closed
Tracked by #127
, #321
...
hechth opened this issue Jun 16, 2023 · 1 comment · Fixed by #321
Closed
Tracked by #127
, #321
...

Add EDAM identifiers to matchms suite #370

hechth opened this issue Jun 16, 2023 · 1 comment · Fixed by #321
Assignees
@hechth

Comments

@hechth
Copy link
Member

hechth commented Jun 16, 2023 •
edited by xtrojak
Loading

Input data

  • mass spectrum (0943)
  • fingerprint (1365)

Format

  • msp (missing)
  • mgf (3651)
  • json (3464)

Operations

  • spectral library search (3801) (matchms spectral similarity)
  • filtering (3695) (matchms filter)

Outputs

  • structure similarity score (0888) (fingerprint similarity)
  • distance matrix (2855) (all similarities -> maybe make more precise with spectral similarity score?)

Topics

  • Metabolomics
  • Compound libraries and screening (3343)
@hechth hechth mentioned this issue Jun 16, 2023
Closed
12 tasks
@hechth hechth self-assigned this Jun 16, 2023
@hechth hechth mentioned this issue Jun 21, 2023
Merged
3 tasks
@xtrojak
Copy link
Contributor

xtrojak commented Jun 22, 2023

Consider adding one of Score (1772) / Alignment score or penalty (1394) to the outputs.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@hechth hechth

Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging a pull request may close this issue.

Update to matchms 0.20.X and include Spec2Vec similarity score maximskorik/galaxytools
2 participants
@hechth @xtrojak