Molecular Electronic Devices Generator

1. Installation of libraries in the OS.In Ubuntu you can install it with the command:
apt install libcairo-dev

2. Installation of python packages
pip install rdkit cairocffi cairosvg matplotlib

How to use the code:
usage: gen_contacts.py [-h] (-m MOLECULE | -d DATASET) [-n NUMBER] [-p PLT]
gen_contacts.py: error: one of the arguments -m/--molecule -d/--dataset is required

Calculate the contacts of the first 10 molecules in the COMPAS dataset and
plot them to svgs:
python3 gen_contacts.py -n 10 -p True DATASETS/COMPAS-1D.csv

Calculate the contacts of the whole COMPAS dataset:
python3 gen_contacts.py DATASETS/COMPAS-1D.csv


Calculate the transmission curves of a specific molecule specified via smiles
string and generate png files with the contacts, the transmission curves and a
complete plot of the molecule with the contacts side-by-side with the
transmission curve. The complete plots are named
smiles_lccc_rccc_complete.png, where smiles is the smiles string of the
molecule, lccc and rccc are the value of the left and
right contacts, respectively. Example with benzene:

python3 gen_contacts.py -m c1ccccc1