Gather features from CIF files.
Previously hosted on a personal account at github.com/barisoo/MOF-Features
The files allow extraction of features from cif files of metal organic frameworks. Typicvally these extracted features would be using in machine learning models to predict various properties of MOFs. The code gathers:
number of hydrogen atoms per unit cell
number of carbon atoms per unit cell
number of nitrogen atoms per unit cell
number of oxygen atoms per unit cell
number of fluorine atoms per unit cell
number of chlorine atoms per unit cell
number of bromine atoms per unit cell
number of vanadium atoms per unit cell
number of copper atoms per unit cell
number of zinc atoms per unit cell
number of zirconium atoms per unit cell
metal type
total degree of unsaturation
degree of unsaturation per carbon
metallic percentage
oxygen to metal ratio
electronegative atoms to total atoms ratio
weighted electronegativity per atom
nitrogen to oxygen ratio
The repository contains:
- A jupyter notebook is included to give better context to the code.
- A python file is also included which would act as a simple module for using the defined functions in other projects.