An enviroment for ligand-based drug discovery.
This repositry were forked form yamasakih/docker-compose-django-rdkit
git clone [email protected]:masahiro-mochizuki/docker-compose-lbdd.git
cd docker-compose-lbdd
docker-compose build
docker-compose up default
After execution of the above command, the message below will be shown like this:
main_1 | Copy/paste this URL into your browser when you connect for the first time,
main_1 | to login with a token:
main_1 | http://(c3a6946d1451 or 127.0.0.1):8888/
In this example, you can access jupyter via URL. `http://127.0.0.1:8888/ .
An example code of accessing PostgresSQL from jupyter is examples/db_example.ipynb.
you can execute a python code without PostgreSQL database:
docker-compose run default python examples/mw_from_smiles.py CCC
- Python (version 3.6.0)
- RDKit (version 2019.03.1)
- scikit-learn
- lightGBM
- chainer
- optuna
- PostgreSQL10
- pandas
- numpy
- matplotlib
- tqdm
- ipython
- Jupyter Notebook
The same package as the default is installed, but this service supports CUDA10.0.