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:

@article{ConfRank24,
author = {H{\"o}lzer, Christian and Oerder, Rick and Grimme, Stefan and Hamaekers, Jan},
title = {ConfRank: Improving GFN-FF Conformer Ranking with Pairwise Training},
journal = {Journal of Chemical Information and Modeling},
volume = {64},
number = {23},
pages = {8909-8925},
year = {2024},
doi = {10.1021/acs.jcim.4c01524},
note ={PMID: 39565928},
URL = {https://doi.org/10.1021/acs.jcim.4c01524},
eprint = {https://doi.org/10.1021/acs.jcim.4c01524}}

License

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