Code for the paper "Digitization of molecular complexity with machine learning"

This repository contains the code for the paper "Digitization of molecular complexity with machine learning".

Installation

After cloning the repository, install conda environment with all the dependencies.

conda env create -f environment.yml
conda activate mc
pip install -e .

To use the code you will also need to download the zip file containing all the relevant data from here and unzip it in the project's folder.

unzip data.zip
rm data.zip

Usage

To calculate the molecular complexity of a list of smiles, run the following command:

python scripts/calculate.py --txt_with_smiles data/example_smiles.txt

Where data/example_smiles.txt is a text file with one SMILES string per line. The output will be saved in example_mc.json file.

To plot the results from the paper, run the scripts from scripts folder that begin with plot_:

python scripts/plot_fda.py
python scripts/plot_synthesis.py