Simple Molecules Viewer is a Python Dash app for displaying sets of molecules and filtering them by a property.
SMViewer requires:
- dash
- rdkit
- yaml
- numpy
- pandas
The main and only required file is app.py file. The user needs to specify
config.yaml (see examples) and provide SDF file with chemical structures and
properties. The properties should include numerical value to filter by,
template address to external database, and ID in the database. Please refer to
app.py docstring for detailed information.
For running example on development server, please run app.py script from the same directory as the example files.
python app.py
For production deployment gunicorn is advised (Linux-only).
pip install gunicorn
gunicorn app:server