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InChI generator.

Project description

License information Current library version Supported Python versions

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.

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 non-pip-installable dependency: Open Babel chemistry library which relies on InChI library to perform InChI conversions.

Refer to the official documentation to install Open Babel on your system:

License

This package is distributed under the BSD license.

Project details


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isoenum-0.1.1.tar.gz (9.3 kB view hashes)

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