Collection of Quantum Machine Learning methods developed in University of Vienna during its participation in the BIG-MAP consortium. The project started off as a fork of the QML code. Re-worked versions of the code can be found in mosaics and qml2 repositories.
With permission of Dominik Lemm, the repo also includes his Graph2Structure (g2s) code.
pip-managed packages needed for the entire repository can be found in bmapqml/requirements.txt. For a given subfolder there could be additional requirements that are found in requirements.txt in the given subfolder.
Required packages not managed by pip and thus not mentioned in requirements.txt file are:
xyz2mol, rdkit, and g2s (the latter present in the repo)After installing the dependencies modify PYTHONPATH environment variable to include the root directory of this repository or use setup.py.
Fortran parts of the code are compiled during first import of their Python interfaces, not installation. The procedure is experimental.