Common utilities for interpreting mass spectrometry data
Project description
mass2chem - common utilities in interpreting mass spectrometry data
Annotation and Inferrence
to include
-
Handling chemical formula via pychemy (which needs update to high res data)
-
A list of common mass values, including contaminants
-
A list of common adducts, rules, while they are more directly ready in future Azimuth
-
Chemical similary computing
-
Reaction inference, including mass diff corresponding to common reactions
-
Annotation via in-house libraries
-
hook/adaptor to other tools
Added basic formula based calculations
Note: RE based formula parsing is still limited.
Pychemy isn't good fit, as
- high-resolution calculation needs update
- Open babel binding is not worthy the trouble
Included as stripped version in "mass2chem.chem" for now.
Related
https://github.com/shuzhao-li/pychemy
https://github.com/opencobra/cobrapy/blob/devel/cobra/core/formula.py (they are using average molecular weight, not mass spec oriented)
https://github.com/shuzhao-li/Azimuth (Private)
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Hashes for mass2chem-0.0.3-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | bf3b063ce7d742cf600c93c239f55138956c6e566fa96994e87a2317b9b551c6 |
|
MD5 | d9208c5fb6c0526439549475bab2674b |
|
BLAKE2b-256 | 6942d92453fe1f7f7bd4a79b92d1961f4eec255f8c2b7c30d918bc1af6c9a50d |