Web interface to generate NMR-specific InChI
Project description
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.
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