Welcome to isoenum-webgui’s documentation!¶
isoenum-webgui¶
isoenum-webgui
provides Flask-based web user interface that uses isoenum
package
to generate accurate InChI (International Chemical Identifier)
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
- isoenum @ PyPI
- isoenum @ ReadTheDocs
Installation¶
The isoenum-webgui
package runs under Python 3.4+. Use pip 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 chemistry library version 2.4.1 or later,
which relies on InChI
library
version 1.0.4 or later to perform InChI
conversions.
Refer to the official documentation to install Open Babel 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 license.