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.
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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:
Official Installation Instructions: http://openbabel.org/wiki/Category:Installation
License
This package is distributed under the BSD license.
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