Molecule visualiser!

Generate nice icons of molecules from SMILES.

This program follows the topology of SMILES chemical structures and creates an icon. The atoms' colours are inspired by the CPK colouring convention

Try the web app:

Molecule-visualiser powered by streamlit

Cite this work:

If you use the icons please cite this project:

Lucandia. Lucandia/Molecule-Icon-Generator; Zenodo, 2022. https://doi.org/10.5281/ZENODO.7388429.

Run it on local:

Step 1: clone the repository

git clone https://github.com/anshk1234/molecule-visualiser.git

Step 2: install packages and requirements

For Linux:

xargs -a packages.txt sudo apt-get install 
pip install -r requirements.txt

Step 3: Have Fun

• Run the code from the command line:

 python molecule_icon_generator.py "CC(=O)Nc1ccc(cc1)O" --name paracetamol --rdkit_svg

• Or from the python interpreter:

import molecule_icon_generator as mig 
molecule = mig.parse_structure("CC(=O)Nc1ccc(cc1)O", remove_H=False)
mig.icon_print(molecule, name = 'paracetamol', rdkit_svg = True, single_bonds = False, remove_H = False, verbose=False)

• Or use the Streamlit functionalities! From the terminal run:

python -m streamlit run streamlit_app.py

License

Code is licensed under the MIT License

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