Code for the experiments described in:
Circular Stereo Algorithm and Fingerprint for Chiral Resonance Invariant Molecular Representation https://doi.org/10.26434/chemrxiv.15002723/v1
The algorithm is implemented in the StereoMolGraph library:
Papusha, M. & Leonhard, K. (2026). StereoMolGraph: Stereochemistry-Aware Molecular and Reaction Graphs. J. Chem. Inf. Model. 66(7), 3830–3839. https://doi.org/10.1021/acs.jcim.5c02523
XYZ geometries of transition metal complexes are from:
Chernyshov, I.Yu. & Pidko, E.A. (2024). MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and Its Applications in Computational Catalysis. J. Chem. Theory Comput. 20(5), 2313–2320. https://doi.org/10.1021/acs.jctc.3c01313
Molecular data from ChEMBL:
Gaulton, A., Bellis, L., Chambers, J., Davies, M., Hersey, A., Light, Y., McGlinchey, S., Akhtar, R., Bento, A.P., Al-Lazikani, B., Michalovich, D., & Overington, J.P. (2012). ChEMBL: A Large-scale Bioactivity Database For Chemical Biology and Drug Discovery. Nucleic Acids Res. 40, D1100–D1107. https://doi.org/10.1093/nar/gkr777