The repository contains the virtual dendrimer library as well as the code used to generate the plots in the manuscript: "An intrinsically disordered antimicrobial peptide dendrimer from stereorandomized virtual screening". To run the Jupyter Notebook "T25analogs.ipynb", make sure that you are using a virtual environment with Python 3.6 or 3.7 if you want to generate the interactive plots.
The directory contains all the data required to run the jupyter notebook:
- 39_2018.xlsx: List of 39 compounds synthesized in 2018
- 64_2021.xlsx: List of 64 compounds synthesized in 2021
- CBD_64.csv: List of 64 compounds synthesized in 2021 containing SMILES and MXFP descriptors
Please download the virtual library file from the Zenodo repository and add it to the data directory
Contains the code to calculate the Macromolecule Extended Fingerprint (MXFP).
Contains functions to handle peptide dendrimer sequences. These functions are borrowed from our Peptide Design Genetic Algorithm (PDGA) tool.
Contains all the plots generated with the Jupyter Notebook.
