MLinvitroTox performs high-throughput toxicity-based priorizitation of features from nontarget analysis (NTS) of environmental high-resolution mass spectrometry (HRMS) data.
Project description
MLinvitroTox
MLinvitroTox performs high-throughput toxicity-based priorizitation of features from nontarget analysis (NTS) of environmental high-resolution mass spectrometry (HRMS) data.
It is described in a publication that is currently being prepared.
A. Project description
The package contains
- scripts that were used to build the models
- input data to build the models (in
data/input) and processed data (indata/processed) - modeling results and the models
- a streamlit app to view the results
- scripts for users to run the models on their data
B. Getting started
Currently, the package is only available on PyPI and can be installed as follows.
pip install mlinvitrotox
C. Example / Usage
Have a look at the tutorial.
D. Development
If you are interested in the project and the package, please reach out to lilian.gasser@sdsc.ethz.ch.
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