Molecular Design Toolkit |version|
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The `Molecular Design Toolkit `_ offers access to a large and still-growing set of computational modeling methods with a science-focused Python API. When you
call MDT functions from a Jupyter notebook, you'll also get inline 2D and 3D visualization,
ready-to-plot data structures, and interactive user interfaces. MDT is free, open source, and built for scientific collaboration.
`Try a live demo now. `_
.. toctree::
:maxdepth: 2
:numbered:
:caption: Getting started
quickstart
features
install
.. toctree::
:maxdepth: 2
:numbered:
:caption: Recipes
creating_and_converting
structure
biomolecule
geometry
properties
dynamics
visualization
.. toctree::
:maxdepth: 2
:numbered:
:caption: Physical object API
api/datastructures
api/molecule
api/biopolymer
api/wfn
.. toctree::
:maxdepth: 1
:numbered:
:caption: Simulation and tools API
_mdt_api/moldesign.geom.rst
_mdt_api/moldesign.widgets.rst
_mdt_api/moldesign.tools.rst
_mdt_api/moldesign.models.rst
_mdt_api/moldesign.integrators.rst
_mdt_api/moldesign.data.rst
* :ref:`Alphabetical index `
* :ref:`Search `