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.
Project details
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