InChI generator.
Project description
Isotopic (iso) enumerator (enum) - create isotopically resolved InChI (International Chemical Identifier) for metabolites.
The isoenum Python package provides command-line interface that allows you to create 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.
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 isoenumInstall on Windows
py -3 -m pip install isoenumDependencies
The isoenum Python package requires non-pip-installable dependency: 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 automatically build DockerHub container which contains isoenum Python package and all its dependencies are also provided.
To use isoenum Python package, you will need to setup docker for your system and pull or build docker container.
Install docker
Install docker:
Setup container
Setup isoenum container:
pull 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 directory containing Dockerfile:
# docker build -t isoenum .
License
This package is distributed under the BSD license.
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
