Skip to main content

InChI generator.

Project description

License information Current library version Supported Python versions Documentation Status Travis CI status Code coverage information

Docker automated build Docker build status Docker pulls status

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.

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:

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:

Setup container

Setup the isoenum container:

# 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.

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for isoenum, version 0.4.1
Filename, size & hash File type Python version Upload date
isoenum-0.4.1.tar.gz (280.9 kB) View hashes Source None

Supported by

Elastic Elastic Search Pingdom Pingdom Monitoring Google Google BigQuery Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN SignalFx SignalFx Supporter DigiCert DigiCert EV certificate StatusPage StatusPage Status page