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Screening Workflows And Nanomaterials

🦢 Swan is a Python pacakge to create statistical models using machine learning to predict molecular properties. See Documentation.

🛠 Installation

  • Download miniconda for python3: miniconda (also you can install the complete anaconda version).
  • Install according to: installConda.
  • Create a new virtual environment using the following commands:
    • conda create -n swan
  • Activate the new virtual environment
    • conda activate swan

To exit the virtual environment type conda deactivate.

Dependencies installation

  • Type in your terminal:

    conda activate swan

Using the conda environment the following packages should be installed:

Package installation

Finally install the package:

  • Install swan using pip: - pip install git+https://github.com/nlesc-nano/swan.git

Now you are ready to use swan.

Notes:

  • Once the libraries and the virtual environment are installed, you only need to type conda activate swan each time that you want to use the software.