Macs in Chemistry

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pywindow: Automated Structural Analysis of Molecular Pores

 

An interesting recent publication describes pywindow DOI a Python package for the analysis of structural properties of molecular pores (porous organic cages, but also MOFs and metallorganic cages).

Structural analysis of molecular pores can yield important information on their behavior in solution and in the solid state. We developed pywindow, a python package that enables the automated analysis of structural features of porous molecular materials, such as molecular cages.

Freely available on Github https://github.com/JelfsMaterialsGroup/pywindow

Requires numpy, scipy, scikit-learn

A number of Jupyter notebook examples are provided

Example1: Structural analysis of a single molecule loaded from a file type. (multiple examples)
Example
2: Structural analysis of a single molecule loaded from an RDKit Molecule object. (required RDKit)
Example3: Calculating an average molecule diameter.
Example
4: Analysis of a MOF.
Example5: Analysis of a metal-organic cage.
Example
6: Analysis of a periodic system containing several molecular pores that requires unit cell reconstruction.
Example7: Analysis of an MD trajectory containing single molecular pore.
Example
8: Analysis of an MD trajectory containing periodic system with multiple molecular pores that requires unit cell reconstruction


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