SpectraFP is a package to perform fingerprints from spectroscopy datas. The goal is to transform a list of spectroscopy signals - such as nmr and infrared - into a binary vector of zeros and ones. One means that there is a sign and zero absence.
Via pypi
$ pip install spectrafp
Via github
$ git clone https://github.com/jeffrichardchemistry/SpectraFP
$ cd SpectraFP
$ python3 setup.py install
Tutorials on how to use this package as well as loading the databases are available in the jupyter-notebook file in example/how_to_use.ipynb
and Reading pickle data.ipynb
respectively.