Rapid Conformer Ensembles with RDKit for Transition States

Installation

$ pip install racerts

Usage

racerTS can be imported as a Python module that is easily integrated into workflows for transition state conformer ensemble generation. For further information, see the separate documentation.

>>> from racerts import ConformerGenerator
>>> cg = ConformerGenerator()
>>> ts_conformers_mol = cg.generate_conformers(file_name="example.xyz", charge=0, reacting_atoms=[2,3,4])
>>> cg.write_xyz("ensemble.xyz")

It can also be accessed via a command line interface.

$ racerts example.xyz --charge 0 --reacting_atoms 2 3 4

Cite this work

If you use racerTS in one of your works, please make sure to cite it:

@misc{schmid_rapid_2025,
	title = {Rapid generation of transition-state conformer ensembles via constrained distance geometry},
	url = {https://chemrxiv.org/engage/chemrxiv/article-details/69173ebea10c9f5ca165ef65},
	doi = {10.26434/chemrxiv-2025-d50pd},
	language = {en},
	publisher = {ChemRxiv},
  month = nov,
	author = {Schmid, Stefan P. and Seng, Henrik and Kläy, Thibault and Jorner, Kjell},
	year = {2025},
}

Data availability

All data to reproduce the study can be found on Zenodo.

License

MIT License

Copyright © 2025 ETH Zürich