Dataset for 'Generating Cyclic Conformers with Flow Matching in Cremer-Pople Coordinates'

Content of this entry This entry contains the dataset for reproduction of the paper Generating Cyclic Conformers with Flow Matching in Cremer-Pople Coordinates.The content is divided into multiple folders: `comparison_algorithms`: samples for GeoDiff and MCF `data`: preprocessed dataset with Cremer–Pople coordinates, bond length and angle dictionaries and prepared data splits `runs`: executed runs for PuckerFlows (including model checkpoint and generated conformers) and RDKit For a more comprehensive overview, refer to the README in the root directory. Acknowledgements We thank Vignesh Ram Somnath, Andreas Krause and Martin Diehl for constructive discussions. This publication was created as part of NCCR Catalysis (grant numbers 180544 and 225147), a National Centre of Competence in Research funded by the Swiss National Science Foundation. A. Hartgers was supported by an NCCR Catalysis Young Talents Fellowship.