ConfRank

This is the official repository of the ConfRank project developed by the Grimme and Fraunhofer SCAI-VMD groups in Bonn.

Software Setup

You can create the environment using the following command:

bash setup_environment.sh

To activate the virtual environment simply run:

conda activate confrank

The current setup is tested with python version 3.11.5 and CUDA 11.8.

Data

The data is available under: https://zenodo.org/records/13354132

Citations

When using or referencing to the ConfRank project please cite:

• tbd

License

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.