TP_predict/16798bb1f642master
TP_predict/
16798bb1f642master
/
/
readme.md
readme.md
TP_predict - Predict TPs and create suspect lists
This collection of scripts allows the user to reproduce the TP prediction and data analyses presented in the following publication:
Trostel, L. & Coll, C., Fenner, K., Hafner, J. Synergy of predictive and analytical methods advances elucidating biotransformation processes in activated sludge, 2023. [insert DOI]
The tools can further be used to perform the same predictions and analyses on a different set of compounds.
Content
- TP_prediction: Script to predict TPs and corresponding biodegradation pathways
- File_conversion: Conversion of prediction output to input for suspect screening tools
- Prediction_output_to_mass_list
- SMILES_to_mass_and_inclusion_list
- Additional_analyses
- Compare_methods
- Analyse_cutoff_thresholds
Specific user guidance can be found in the README.md files of the content folders.
How to
To fetch the code from the git repository, open a terminal and run:
$ git clone [insert link]
To install the dependencies, go to the nicepath directory and run:
$ cd TP_predict $ make
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