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Tools for importing, creating, editing and querying molecular geometries

Project description

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Gimbal is a package for importing, creating, editing and querying three-dimensional molecular geometries. It specializes in intramolecular transformations relevant to dynamical simulation.

Installation

To install the latest release from PyPI, use:

$ pip install gimbal

Alternatively, clone the repository and use setup.py to install via:

$ git clone https://github.com/ryjmacdonell/gimbal.git
$ cd gimbal/
$ python setup.py install

Installation will also add several executables from bin/ to your path for easily editing recognized file formats.

Requirements

Requires at least Python 3.4, NumPy v1.6.0, SciPy v0.9.0 and PyParsing v2.2.0

Documentation

For additional documentation, see the documentation page.

Author

Ryan J. MacDonell

Project details


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