semvec/pypi-packages huggingface dataset:
retropath2-wrapper 1.1.0
'python wrapper to run retropath2.0 knime workflow'
License: MIT
Requires Python: >=3.5

# Retropath2.0 wrapper

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Implementation of the KNIME retropath2.0 workflow. Takes for input the minimal (dmin) and maximal (dmax) diameter for the reaction rules and the maximal path length (maxSteps). The tool  expects the following files: `rules.csv`, `sink.csv` and `source.csv` and produces results in an output folder.

## Input

Required:
* **sink_file**: (string) Path to the collection of chemical species to finish metabolic route exploration
* **source_file**: (string) Path to the target compound desired to be synthesised
* **rules_file**: (string) Path to the reaction rules

Optional:
* **--outdir**: (string, default='out') Path to the folder where result files are written
* **--knime_exec**: (integer, default=9999) Path to Knime exec file
* **--max_steps** : (integer, default='3') Maximal number of steps
* **--topx** : (integer, default: 100) For each iteration, number of rules
* **--dmin** : (integer, default: 0)
* **--dmax** : (integer, default: 1000)
* **--mwmax_source** : (integer, default: 1000)
* **--mwmax_cof** : (integer, default: 1000)
* **--timeout** : (integer, default: 30) Timeout in minutes
* **--is_forward** : (bool, default: False) Forward or reverse synthesis


## Prerequisites

* Python 3
* KNIME (code was tested on 3.6.2 version)

## Install
### From pip
retropath2_wrapper requires [Knime](https://www.knime.com/) which is not available through pip. The 3.6.2 version will be downloaded if not already installed.
```sh
[sudo] python -m pip install retropath2_wrapper
```
### From Conda
```sh
[sudo] conda install -c brsynth retropath2_wrapper
```

## Run

### retropath2_wrapper process
**From Python code**
```python
from retropath2_wrapper import run, build_args_parser

parser = build_args_parser()
args  = parser.parse_args()

run(args.sinkfile,
    args.sourcefile,
    args.rulesfile)
```
**From CLI**
```sh
python -m retropath2_wrapper sinkfile.csv sourcefile.csv rulesfile.csv
```


## Test
All modes can be tested with:
```
cd tests
./test-in-docker.sh
```


### How to cite RetroPath2.0?
Please cite:

Delépine B, Duigou T, Carbonell P, Faulon JL. RetroPath2.0: A retrosynthesis workflow for metabolic engineers. Metabolic Engineering, 45: 158-170, 2018. DOI: https://doi.org/10.1016/j.ymben.2017.12.002