Description:
isoenum 0.4.1
Isotopic (iso) enumerator (enum) - enumerates isotopically resolved
InChI (International Chemical Identifier) for metabolites.
The isoenum Python package provides command-line interface that
allows you to enumerate the possible isotopically-resolved InChI from one of
the Chemical Table file (CTfile) formats (i.e. molfile, SDfile)
used to describe chemical molecules and reactions as well as from InChI
itself.
See Tutorial documentation for usage examples of isoenum Python package
as well as isoenum docker container.
Links
isoenum @ GitHub
isoenum @ PyPI
isoenum @ DockerHub
isoenum @ ReadTheDocs
Installation
The isoenum package runs under Python 2.7 and Python 3.4+. Use pip to install.
Install on Linux, Mac OS X
python3 -m pip install isoenum
Install on Windows
py -3 -m pip install isoenum
Dependencies
The isoenum Python package requires a non-pip-installable dependency:
the Open Babel chemistry library version 2.3.90 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
Docker
In addition to PyPI package, Dockerfile and the automatically built DockerHub
container, which contains the isoenum Python package and all its dependencies, are
also provided.
To use the isoenum Python package, you will need to setup docker for your system
and pull or build the docker container.
Install docker
Install docker:
Follow the instructions to install docker on your system: https://docs.docker.com/engine/installation
Ubuntu
Debian
CentOS
Fedora
Mac
Windows
Setup container
Setup the isoenum container:
pull the built image from the DockerHub:
# docker pull moseleybioinformaticslab/isoenum
# docker tag moseleybioinformaticslab/isoenum:latest isoenum:latest # retag docker image
# docker rmi moseleybioinformaticslab/isoenum # remove after you have retagged it
or build an image using Dockerfile at the root of this repo by running
docker build from the directory containing Dockerfile:
# docker build -t isoenum .
Development version installation
Install development version on Linux, Mac OS X
python3 -m pip install git+git://github.com/MoseleyBioinformaticsLab/isoenum.git
Install development version on Windows
py -3 -m pip install git+git://github.com/MoseleyBioinformaticsLab/isoenum.git
License
This package is distributed under the BSD license.
License
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
Customer Reviews
There are no reviews.
