Rapid and Accurate Conformer Ensemble with RDKit for Transition States
Project description
Rapid and Accurate 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
License
MIT License
Copyright © 2025 ETH Zürich
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