🦢 Swan is a Python pacakge to create statistical models using machine learning to predict molecular properties. See Documentation.
- 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
.
Type in your terminal:
conda activate swan
Using the conda environment the following packages should be installed:
- install RDKit and H5PY:
- conda install -y -q -c conda-forge h5py rdkit
- install Pytorch according to this recipe
- install Pytorch_Geometric dependencies.
- install DGL using conda
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.