Modules overview¶

racer^TS is organized in layers:

• Components that do the work, usable on their own:
• MolGetter (racerts.system) — Builds an RDKit molecule from the TS .xyz (and optional SMILES)
• Embedder (racerts.embed) — Generates 3D conformers with the frozen atoms in place
• Optimizer (racerts.refine) — Optimizes conformers with constraints (MMFF/UFF, optional ASE)
• Pruner (racerts.prune) — Reduces ensembles by energy and RMSD
• Tasks, pipelines, stages and ensembles (racerts.task, racerts.pipeline, racerts.config, racerts.api)
• The legacy racerts API in racerts.compat: ConformerGenerator, the components with their legacy methods (racerts.embedder, racerts.optimizer, racerts.pruner, racerts.mol_getter) and the legacy command line; see Migrating from legacy racerts