semvec/pypi-packages huggingface dataset:
isoenum-webgui 0.2.0
Web interface to generate NMR-specific InChI
License: BSD
Keywords: InChI InChIKey isoenum isotopic enumerator

# isoenum-webgui


[![License information](https://img.shields.io/pypi/l/isoenum.svg)](https://choosealicense.com/licenses/bsd-3-clause-clear)
[![Documentation Status](https://readthedocs.org/projects/isoenum-webgui/badge/?version=latest)](https://isoenum-webgui.readthedocs.io)
[![Current library version](https://img.shields.io/pypi/v/isoenum-webgui.svg)](https://pypi.org/project/isoenum-webgui)
[![Supported Python versions](https://img.shields.io/pypi/pyversions/isoenum-webgui.svg)](https://pypi.org/project/isoenum-webgui)


``isoenum-webgui`` provides Flask-based web user interface that uses ``isoenum`` package
to generate accurate InChI ([International Chemical Identifier](https://www.inchi-trust.org/)) 
for NMR metabolite features based on standard NMR experimental descriptions (currently ``1D-1H`` and 
``1D-CHSQC``) in order to improve data reusability of metabolomics data.


## Links

   * isoenum @ [GitHub](https://github.com/MoseleyBioinformaticsLab/isoenum-webgui)
   * isoenum @ [PyPI](https://pypi.org/project/isoenum-webgui)
   * isoenum @ [ReadTheDocs](http://isoenum-webgui.readthedocs.io)
   

## Installation

The ``isoenum-webgui`` package runs under Python 3.4+. Use [pip](https://pip.pypa.io) to install.


### Install on Linux, Mac OS X

```
python3 -m pip install isoenum-webgui
```


### Install on Windows

```
py -3 -m pip install isoenum-webgui
```

### Dependencies

The ``isoenum-webgui`` requires a **non-pip-installable** dependency: the
[Open Babel](http://openbabel.org) chemistry library version 2.4.1 or later,
which relies on ``InChI`` [library](https://www.inchi-trust.org/downloads) 
version 1.0.4 or later to perform ``InChI`` conversions.

Refer to the official documentation to install [Open Babel](http://openbabel.org) on your system:

   * Official Installation Instructions: http://openbabel.org/wiki/Category:Installation


## Development version installation

### Install development version on Linux, Mac OS X

```
python3 -m pip install git+git://github.com/MoseleyBioinformaticsLab/isoenum-webgui.git
```

### Install development version on Windows

```
py -3 -m pip install git+git://github.com/MoseleyBioinformaticsLab/isoenum-webgui.git
```

## License

This package is distributed under the [BSD](https://choosealicense.com/licenses/bsd-3-clause-clear) license.