Repository for research project on predicting monomer pair reactivity ratios with QSAR models of the U-V scheme values based on quantum chemical descriptors.
Monomer molecules are stored as .mol2 files in the monomers directory. The files and were built in Avogadro an open-source molecular editor.
The U V scheme values were recorded each in their own .csv file with the values corresponding to their molecule in alphabetical order.
Descriptors were computed in Dragon 7 by Kode Chemioinformatics. The .mol2 files along with external variables were imported to compute descriptors, and output a tab delineated text file of the values about a specified threshold. The Dragon outputs are in the datafiles directory.
U and V models were build using keras with an iterated k-fold approach in jupyter notebook. The files in the repository iterate through epoch values from 0 to 500 to evaluate the optimal setting.
An additional dependence for the models is scikit for the shuffle function used in implementing the iterated k-fold.
This work was supported by the Bill and Linda Frost Fund at Cal Poly San Luis Obispo.