Tools for importing, creating, editing and querying molecular geometries
Project description
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.
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