Getting started¶

What is racer^TS?¶

racer^TS generates conformer ensembles for transition states (TS) using RDKit functions.

This documentation covers how to install and use racer^TS, the command-line interface, and how to configure the individual components.

• Command-line interface
• Modules overview

Installation¶

• Python 3.9+
• RDKit >= 2023.9.5 (installed automatically via pip dependency)

pip install racerts

Input format¶

• Input geometry must be an .xyz file of a TS structure
• Reacting atoms are the atoms whose connectivity changes in the reaction
• Overall molecular charge
• Optionally, a SMILES for either product or starting material can be provided to define the topology around the TS

Quickstart (Python)¶

from racerts import ConformerGenerator

cg = ConformerGenerator()
# example.xyz is a single-geometry TS structure; reacting atoms are 0-based indices
mol = cg.generate_conformers(file_name="example.xyz", charge=0, reacting_atoms=[2,3,4])
cg.write_xyz("ensemble.xyz")

Quickstart (CLI)¶

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

This will generate a pruned ensemble and write conformer_ensemble.xyz in the current directory by default.