Installation

Pip

Install DeepMol via pip:

If you intend to install all the deepmol modules’ dependencies:

pip install deepmol[all]

Extra modules:

pip install deepmol[preprocessing]
pip install deepmol[machine-learning]
pip install deepmol[deep-learning]

Also, you should install mol2vec and its dependencies:

pip install git+https://github.com/samoturk/mol2vec#egg=mol2vec

Manually

Alternatively, clone the repository and install the dependencies manually:

  1. Clone the repository:

git clone https://github.com/BioSystemsUM/DeepMol.git
  1. Install dependencies:

python setup.py install

Docker

You can also use the provided image to build your own Docker image:

docker pull biosystemsum/deepmol