Neural Network for Determination of the Substrate Activation in Enzymes

1. Multiwfn_lap.sh -- a Linux script to run calculation of the Laplacian of electron density grid in the plain of a nucleophile atom and a carbonyl group. 

2. lapZero150DPI.py - a Python script for visualization of the 2D Laplacian of the electron density map

3. crop_image.py - a Python script that crops the image 

4. 2500_crop_dataset_MolInf.ipynb - a Python notebook that trains the CNN with the dataset_crop_2500-MolInf 

5. dataset_crop_2500-MolInf.7z - a dataset to train the CNN

6. model_crop_2500-MolInf.h5 - trained CNN, ready for utilization  

7. validation_datasets.zip -- an archive that includes additional datasets for the neural network validation (complexes of the Mpro with substrates containing Ser, Thr and Pro at P2 and a complex of the NDM-1 and imipenem)