.. toctree:: :hidden: :caption: stko :maxdepth: 2 Molecular <molecular> Calculators <calculators> Optimizers <optimizers> Cage analysis <cage_analysis>
.. toctree:: :hidden: :caption: Modules :maxdepth: 1 Modules <modules.rst>
GitHub: https://github.com/JelfsMaterialsGroup/stko
:mod:`.stko` can be installed directly with pip:
$ pip install stko
The software packages we offer optimizers are also depencies depending on the desired functions used. These are:
stko is a Python library which
performs optimizations and calculations on complex molecules built using
stk. In the case of
optimizations, a clone of :class:`stk.Molecule` is returned. For
calculators, a Results class are used to calculate and extract
properties of an :class:`stk.Molecule`.
For every class (including Calculator, Optimizer), there are small
examples of usage on the associated docs page. We have a page dedicated to
analysing cage structures. There are also some examples
for stko usage available here.
These cover:
- Basic examples
- Molecule alignment
- Using calculators
- Cage analysis
- Using Gulp
- Splitting molecules
- Interfacing with MDAnalysis
- Interfacing with OpenBabel
- Interfacing with Orca
- Calculating molecular shape with RDKit
- Extracting stk topology graphs from molecules
- Analysing torsions
- Converting molecules to their Zmatrix