mol2net

Network analysis from a list of molecules

How to use this code

Run:

mol2net.py

or alternatively the two individual scripts:

python 1_2_mol2net.py  # Creates networks from a list of molecules
python 3_netAna.py  # Analyzes the network via networkX

either separately, or automatically via the bash script:

mol2net.sh

Credits

If you use this code for your work, please cite the corresponding paper

@article{ruf2022network,
author = {Ruf, Alexander and Danger, Grégoire},
title = {Network Analysis Reveals Spatial Clustering and Annotation of Complex Chemical Spaces: Application to Astrochemistry},
journal = {Analytical Chemistry},
volume = {94},
number = {41},
pages = {14135-14142},
year = {2022},
doi = {10.1021/acs.analchem.2c01271},
note ={PMID: 36209417},
URL = {https://doi.org/10.1021/acs.analchem.2c01271},
eprint = {https://doi.org/10.1021/acs.analchem.2c01271},
keywords={year2022,corresponding,first},
}

, and this github repository or the corresponding Zenodo DOI.

@software{rufalexan_2022_7025094,
  author       = {rufalexan},
  title        = {rufalexan/mol2net: v0.1.0},
  month        = aug,
  year         = 2022,
  publisher    = {Zenodo},
  version      = {v0.1.0},
  doi          = {10.5281/zenodo.7025094},
  url          = {https://doi.org/10.5281/zenodo.7025094}
}

Licence

This code is licensed under the MIT License.

Contact

rufalexan@gmail.com