Molgri is a python package assisting you in studying approach vectors and orientations of two interacting molecules. Some of its main functions include:
- generating uniform grids on 3- and 4-dimensional spheres (molgri.space)
- generating pseudo-trajectories by positioning molecules at automatically generated distances and orientations (molgri.molecules)
- performing analysis and visualisation of this data (molgri.plotting)
The package can be simply used as a command-line program. Users interesting in generating sphere grids, pseudo-trajoctories or corresponding visualistions are invited to read a quick introduction with many examples at our GitHub page .
Advanced users who may wish to import the package and extend it for their purposes are invited to read the following API.
Interested in discretisation of 3D and 4D spheres, analysis of uniformity, generation of full rotational and translational grids independent of application?
-> read on in the sub-package :mod:`molgri.space`
Interested in applying the grids to molecular structure files, generating pseudo-trajectories and analysing transitions based on the Markov state model (MSM) or Square-root approximation (SqRA)?
-> read on in the sub-package :mod:`molgri.molecules`
Interested in visualising any of the above?
-> read on in the sub-package :mod:`molgri.plotting`
.. toctree:: :glob: :maxdepth: 3 api