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| (2/5) license | [![github license badge](https://img.shields.io/github/license/NPLinker/nplinker)](https://github.com/NPLinker/nplinker) |
| (3/5) community registry | [![pypi badge](https://img.shields.io/pypi/v/nplinker.svg?color=blue)](https://pypi.python.org/project/nplinker/) ![Docker Image Version (latest by date)](https://img.shields.io/docker/v/nlesc/nplinker?arch=amd64&label=docker&sort=date)|
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| (5/5) checklist | Coming soon |
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| how FAIR is | [![fair-software badge](https://img.shields.io/badge/fair--software.eu-%E2%97%8F%20%20%E2%97%8F%20%20%E2%97%8F%20%20%E2%97%8F%20%20%E2%97%8B-yellow)](https://fair-software.eu) |
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# Natural Products Linker (NPLinker)
NPLinker is a python framework for data mining microbial natural products by integrating genomics and metabolomics data.

NPLinker aims to address the significant bottleneck that exists in the realization of the potential of genome-led metabolite discovery, namely the slow manual matching of predicted biosynthetic gene clusters (BGCs) with metabolites produced during bacterial culture; linking phenotype to genotype.

NPLinker implements a new data-centric approach to alleviate this linking problem by searching for patterns of strain presence and absence between groups of similar spectra (molecular families; MF) and groups of similar BGCs (gene cluster families; GCF). Searches can be performed using a number of available analysis methods employed in isolation or together.
Original paper: [Ranking microbial metabolomic and genomic links in the NPLinker framework using complementary scoring functions](https://doi.org/10.1371/journal.pcbi.1008920).

## Setup and usage

Currently available analysis methods (scoring methods):
- **Metcalf** (standardised): see [Hjörleifsson Eldjárn G, et al. (2021)](https://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1008920), [Doroghazi JR, et al. (2014)](https://www.nature.com/articles/nchembio.1659), and the [demo](notebooks/nplinker_demo1.ipynb).
- **Rosetta**: see [Hjörleifsson Eldjárn G, et al. (2021)](https://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1008920) and [Soldatou S, et al. (2021)](https://www.mdpi.com/1660-3397/19/2/103).
- **NPClassScore**: see the preprint [Louwen JJR, et al. (2022)](https://www.researchsquare.com/article/rs-1391827/v2), and the [demo](notebooks/npclassscore_linking/NPClassScore_demo.ipynb).
### Requirement
- Linux, MacOS, or Windows with WSL ([Windows Subsystem for Linux](https://learn.microsoft.com/en-us/windows/wsl/about)) enabled
- For Windows without WSL, please use the [docker image](https://hub.docker.com/r/nlesc/nplinker)
- Python version ≥3.9

## Setup and usage

### Installation
NPLinker is a Python package, you can install it as following:
```
```shell
# create a new virtual environment
python -m venv env
source env/bin/activate
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install-nplinker-deps
```

Due to hardware requirements of some non-pypi dependecies:
- NPLinker can only be installed on `Linux` and `MacOS (Intel chip)`
- `MacOS(Apple Silicon, M1/M2 chip)` user should execute the install commands in a [Rosseta-enabled terminal](https://support.apple.com/en-us/HT211861).
- For `Windows` users, please use our [docker image](https://hub.docker.com/r/nlesc/nplinker).

A virtual environment is *required* to install the the non-pypi dependencies. You can also use `conda`
to manage python environments.

See the example in [Jupyter notebook](notebooks/nplinker_demo1.ipynb) for a guided introduction to the NPLinker API which shows how to load and examine a dataset. Other notebooks are present showcasing other scoring methods, like for [NPClassScore](notebooks/npclassscore_linking/NPClassScore_demo.ipynb).
### Usage

If you want to visualize and manipulate NPLinker predictions, check [NPLinker Webapp](https://github.com/NPLinker/nplinker-webapp) for more info.
See the [documentation](https://nplinker.github.io/nplinker) for more information about how to use NPLinker.

## Contributing

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